chempirical

N-Acetyl-L-phenylalanine

C11H13NO3CAS 2018-61-3207.23 g/mol

Open in Covalent MOL file
ONHOHO
Carboxylic acid

Properties

Molecular formula
C11H13NO3
Molar mass
207.23 g/mol
Exact mass
207.0895 Da
Melting point
171–173 °C
logP
1.66Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
2018-61-3
SMILES
CC(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChIKey
CBQJSKKFNMDLON-JTQLQIEISA-N
InChI
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • L-Phenylalanine, N-acetyl-
  • Alanine, N-acetyl-3-phenyl-, L-
  • L-N-Acetylphenylalanine
  • Acetyl-L-phenylalanine
  • N-Acetylphenylalanine
  • Acetylphenylalanine
  • N-Acetyl-(S)-phenylalanine
  • (+)-N-Acetylphenylalanine
  • L-(+)-N-Acetylphenylalanine
  • (S)-2-(Acetylamino)-3-phenylpropanoic acid
  • (+)-N-Acetyl-L-phenylalanine
  • NSC 45699
  • (2S)-2-(Acetylamino)-3-phenylpropanoic acid
  • (2S)-2-Acetamido-3-phenylpropanoic acid
  • (S)-2-Acetamido-3-phenylpropanoic acid

Work with N-Acetyl-L-phenylalanine

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

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-Acetylphenylalanine10172-89-1Enantiomer N-Acetyl-DL-phenylalanine2901-75-9Stereo not defined

Similar compounds

N-Acetyl-DL-tyrosine2901-77-176 % similar N-Acetyl-L-tyrosine537-55-376 % similar N-Acetyl-4-fluorophenylalanine17481-06-073 % similar N-Acetyl-3-fluorophenylalanine17607-28-271 % similar (αR)-α-(Acetylamino)-2-naphthalenepropanoic acid37440-01-071 % similar Benzylmercapturic acid19542-77-969 % similar Benzoyl-L-phenylalanine2566-22-568 % similar N-Benzoyl-DL-phenylalanine2901-76-068 % similar

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

Same formula

Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate120974-97-2 Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-6 3,4,5-Trimethoxyphenylacetonitrile13338-63-1 Methylone186028-79-5 4-Benzyl-2-hydroxy-morpholin-3-one287930-73-8 2-Morpholinobenzoic acid42106-48-9

Elsewhere

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