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58970-76-6 structure

L-Leucine,N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-

Iupac Name:(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CAS No.:58970-76-6
EINECS(EC#): 261-529-2
Molecular Weight:308.378
Molecular Formula:C16H24N2O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

(-)-Bestatin (-)-n-((2s,3r)-3-amino-2-hydroxy-4-phenylbutyryl)-l-leucine ([2s,3r]-3-amino-2-hydroxy-4-phenylbutanoyl)-l-leucine (2s)-2-((2s,3r)-3-amino-2-hydroxy-4-phenylbutanoylamino)-4-methylpentanoic aci d (2s)-2-[(2s,3r)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid (2s)-2-[[(2s,3r)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid (2s)-2-[[(2s,3r)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid (3-amino-2-hydroxy-4-phenylbutanoyl)-l-leucine (s-(r*,s*))-n-(3-amino-2-hydroxy-4-phenylbutyroyl)-l-leucine (s)-2-((2s,3r)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid [(2s,3r)-3-amino-2-hydroxy-4-phenylbutanoyl]-l-leucine [(2s,3r)-3-amino-2-hydroxy-4-phenylbutyryl]-l-leucine 1TXR 2-(3-amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid 3-(r)-amino-2-(s)-hydroxy-4-phenylbutanoyl-(s)-leucine 3-amino-2-hydroxy-4-phenylbutyryl-l-leucine AB0010690 AB00698345_05 AB2000151 AC1L2HKA AC1Q5QPI AK162414 AKOS016339610 api0004547 AT-11558 AX8021641 BC219387 BCBCMAP01_000178 BCP0726000308 bdbm23971 bdbm50367209 bestatin BG01599772 BIO2_000273 BIO2_000753 BRD-K59574735-001-02-7 brn 4704312 BSPBIO_001553 BT000476 c-19155 cc-35539 CCG-101071 chembl29292 cpd000059165 CS-1910 DB03424 einecs 261-529-2 EX-A1292 FT-0630708 HMS1361N15 HMS1791N15 HMS1989N15 HMS2052A03 HMS2232H13 HMS3268O06 HMS3402N15 HY-B0134 I0J33N5627 IDI1_034023 KB-308652 KBIO2_000273 KBIO2_002841 KBIO2_005409 KBIO3_000545 KBIO3_000546 KBIOGR_000273 KBIOSS_000273 KM0266 KS-00000JJ0 KS-5207 l-leucine, n-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (s-(r*,s*))- l-leucine, n-[(2s,3r)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]- L-Leucine,N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, [S-(R*,S*)]- LOPAC0_000214 LS-87810 mfcd00083262 MLS000028649 MLS001424177 MLS006010137 MOLPORT-003-934-465 n-[(2s,3r)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-l-leucine n-[(2s,3r)-3-amino-2-hydroxy-4-phenylbutyryl]-l-leucine n-[(2s,3r)-3-amino-2-hydroxy-4-phenylbutyryl]-l-leucine, 97% NC00321 NCGC00025323-01 NCGC00025323-02 NCGC00025323-03 NCGC00025323-04 NCGC00025323-05 NCGC00025323-06 nk 421 nk-421 nsc 265489 QC-8204 S1591 SAM001246806 SCHEMBL7944 SMP1_000030 smr000059165 SR-01000075724-3 ST24035819 ST50405897 TR-031470 ubenimex ubenimex (bestatin) ubenimex [inn:jan] ubenimex(bestatin) ubenimex, bestatin ubenimex, solid ubenimex|||(2s)-2-[[(2s,3r)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid ubenimexum ubenimexum [latin] ubestatin unii-i0j33n5627 VGGGPCQERPFHOB-RDBSUJKOSA-N W-105351 ZINC1542895

1.2 Inchi
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
1.3 InChkey
VGGGPCQERPFHOB-RDBSUJKOSA-N
1.4 Canonical Smiles
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O
1.5 Isomers Smiles
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
2. 3D Conformer
3. Properties
3.1 Appearance
White crystalline powder
3.2 Density
1.197
3.3 Melting Point
245℃
3.4 Boiling Point
604.7 °C at 760 mmHg
3.5 Refractive Index
1.557
3.6 Flash Point
319.5 °C
3.7 Solubility
Soluble
3.8 Stability
Stable at normal temperatures and pressures.
3.8 Stability
3.9 Storage temp
2-8°C
4. Safety and Handling
4.1 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:308.378g/mol
  • Molecular Formula:C16H24N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:308.174
  • Monoisotopic Mass:308.174
  • Complexity:367
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:113A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCILAAgCI AiHSGAICAAAgAAAIiIHIAIgKMDqA0TGEYAAklgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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