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STOCK6S-91949 structure
STOCK6S-91949 structure

STOCK6S-91949

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CAS No.: 71989-38-3
Molecular Weight:459.542
Modify Date.: 2022-02-23 11:09
1. Names and Identifiers
1.1 Name
STOCK6S-91949
1.2 Synonyms

4-({[3-(5-bromo-1h-indol-1-yl)propanoyl]amino}methyl)benzoic acid 4-{[3-(5-bromoindol-1-yl)propanamido]methyl}benzoic acid AKOS005660079 CHEMBL3444428 MCULE-8671641083 MOLPORT-008-333-578 STK930262 ZINC36360116

1.3 CAS No.
71989-38-3
1.4 CID
10895791
1.5 Molecular Formula
C26H33FN4O2 (isomer)
1.6 Inchi
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
1.7 InChkey
JAUKCFULLJFBFN-VWLOTQADSA-N
1.8 Canonical Smiles
CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
1.9 Isomers Smiles
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
2. Properties
3.1 Melting point
153-156℃
3.1 Refractive index
-30 ° (C=1, DMF)
3.1 Precise Quality
459.20500
3.1 PSA
84.86000
3.1 logP
5.78920
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 459.542g/mol
  • Molecular Formula: C26H33FN4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.6
  • Exact Mass: 459.20457303
  • Monoisotopic Mass: 459.20457303
  • Complexity: 673
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 84.9
  • Heavy Atom Count: 34
  • Defined Atom Stereocenter Count: 1
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAHgAQCAAADWzhmAYyDoLABgCIAiDSGAACCAAgIAAIiIGOCIkOJjKEsTuOeCCk1hEYqAeYyPCOoAAAAAAQAABAAAAAACAAAQAACAAAAA==
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