N-Benzoyl-L-alanine

C10H11NO3CAS 2198-64-3193.20 g/mol

Open in Covalent MOL file
NHOOHO
Carboxylic acid

Properties

Molecular formula
C10H11NO3
Molar mass
193.20 g/mol
Exact mass
193.0739 Da
Melting point
119 °C
Boiling point
148–151 °C
logP
1.46Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2198-64-3
SMILES
C[C@H](N=C(O)c1ccccc1)C(=O)O
InChIKey
UAQVHNZEONHPQG-ZETCQYMHSA-N
InChI
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

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Names and synonyms

13 names · show all
  • L-Alanine, N-benzoyl-
  • Alanine, N-benzoyl-, L-
  • N-Benzoylalanine
  • α-Methylhippuric acid
  • Methylhippuric acid
  • (S)-α-Methylhippuric acid
  • (S)-N-Benzoylalanine
  • L-N-Benzoylalanine
  • Benzoyl-L-alanine
  • N-Benzoyl-α-alanine
  • NSC 167298
  • NSC 43124
  • (2S)-2-(Phenylformamido)propanoic acid

Work with N-Benzoyl-L-alanine

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-Benzoyl-DL-alanine1205-02-3Stereo not defined

Similar compounds

2-Hydroxyhippuric acid16555-77-463 % similar N-Benzoyl-DL-leucine17966-67-562 % similar Benzoyl-L-phenylalanine2566-22-558 % similar N-Benzoyl-DL-phenylalanine2901-76-058 % similar (2R,3S)-N-Benzoyl-3-phenylisoserine132201-33-355 % similar N-Carbobenzyloxyalanine1142-20-755 % similar N-(Benzyloxycarbonyl)-DL-alanine4132-86-955 % similar L-Phenylalanyl-L-alanine3918-87-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-((hydroxyimino)methyl)-2-methylbenzoate1261169-50-9 (3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-7 N-Formyl-L-phenylalanine13200-85-6 Ethyl oxanilate1457-85-8 (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-1 N-Acetyl-DL-phenylglycine15962-46-6 Actarit18699-02-0

Elsewhere

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