(S)-5-(1-Naphthamido)-2-amino-5-oxopentanoic acid hydrate

C₁₆H₁₈N₂O₅CAS 81012-91-1318.33 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₆H₁₈N₂O₅
Molar mass: 318.33 g/mol
Exact mass: 318.1216 Da
logP: 0.46Crippen estimate
Polar surface area: 141.0 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H351 Suspected of causing cancer100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

81012-91-1

SMILES

C1=CC=C2C(=C1)C=CC=C2C(=O)NC(=O)CC[C@@H](C(=O)O)N.O

InChIKey

AYNVOYZIAJJNFE-ZOWNYOTGSA-N

InChI

InChI=1S/C16H16N2O4.H2O/c17-13(16(21)22)8-9-14(19)18-15(20)12-7-3-5-10-4-1-2-6-11(10)12;/h1-7,13H,8-9,17H2,(H,21,22)(H,18,19,20);1H2/t13-;/m0./s1

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Names and synonyms

1 names

N-(Gamma-L-glutamyl)-alpha-naphthylamide monohydrate

Work with (S)-5-(1-Naphthamido)-2-amino-5-oxopentanoic acid hydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dl-3-(1-naphthyl)alanine28095-56-952 % similar L-1-Naphthylalanine55516-54-652 % similar D-1-Naphthylalanine78306-92-052 % similar (S)-2-Amino-5-(naphthalen-2-ylamino)-5-oxopentanoic acid14525-44-143 % similar Dl-glutamic acid monohydrate19285-83-742 % similar Dl-homophenylalanine1012-05-142 % similar D-Homophenylalanine82795-51-542 % similar L-Homophenylalanine943-73-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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