N-(Chloroacetyl)-3-phenyl-DL-alanine

C₁₁H₁₂ClNO₃CAS 7765-11-9241.67 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₁₂ClNO₃
Molar mass: 241.67 g/mol
Exact mass: 241.0506 Da
Melting point: 128–129 °C
logP: 1.88Crippen estimate
Polar surface area: 69.9 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

7765-11-9

SMILES

O=C(O)C(Cc1ccccc1)N=C(O)CCl

InChIKey

FUHGSOAURCZWCC-UHFFFAOYSA-N

InChI

InChI=1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

10 names

N-(2-Chloroacetyl)phenylalanine
Phenylalanine, N-(2-chloroacetyl)-
Alanine, N-(chloroacetyl)-3-phenyl-, DL-
DL-Phenylalanine, N-(chloroacetyl)-
Phenylalanine, N-(chloroacetyl)-
N-Chloroacetyl-DL-phenylalanine
NSC 77369
2-[(2-Chloroacetyl)amino]-3-phenylpropanoic acid
2-(2-Chloroacetamido)-3-phenylpropanoic acid
2-(2-Chloro-acetylamino)-3-phenyl-propionic acid

Work with N-(Chloroacetyl)-3-phenyl-DL-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-(2-Chloroacetyl)-L-tyrosine1145-56-878 % similar Glycylphenylalanine3321-03-773 % similar Glycylphenylalanine721-66-473 % similar Benzoyl-L-phenylalanine2566-22-565 % similar N-Benzoyl-DL-phenylalanine2901-76-065 % similar (-)-N-Acetylphenylalanine10172-89-162 % similar N-Acetyl-L-phenylalanine2018-61-362 % similar N-Acetyl-DL-phenylalanine2901-75-962 % similar

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

Same formula

5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid1141-23-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook