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AKOS005072175 structure
AKOS005072175 structure

AKOS005072175

Iupac Name:(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CAS No.:71449-08-6
Molecular Weight:341.36
1. Names and Identifiers
1.1 Name
AKOS005072175
1.2 Synonyms

AJ-108926 AK-67523 BG00312854 BG01221566 CE-0061 CTK6I9445 KB-255764 KS-000023QC methyl 2-ethyl-7-methoxy-1,3-benzoxazole-5-carboxylate methyl 2-ethyl-7-methoxybenzo[d]oxazole-5-carboxylate methyl 2-ethyl-7-methoxybenzoxazole-5-carboxylate mfcd16140359 MOLPORT-009-195-792 RP13506 SBB098404 TR-071128 ZINC43827888

1.3 CAS No.
71449-08-6
1.4 CID
7016356
1.5 Molecular Formula
C17H21N5O (isomer)
1.6 Inchi
InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m1/s1
1.7 InChkey
HLSLRFBLVZUVIE-GFCCVEGCSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1
1.9 Isomers Smiles
CC(C)(C)OC(=O)C[C@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
2. Properties
3.1 Melting point
56.5-57.1°C
3.1 PSA
111.16000
3.1 logP
2.42440
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:341.36g/mol
  • Molecular Formula:C17H21N5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:323.13688739
  • Monoisotopic Mass:323.13688739
  • Complexity:423
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:102
  • Heavy Atom Count:23
  • 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
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