chempirical

(2S)-2-(((Phenylmethoxy)carbonyl)amino)butanoic acid

C12H15NO4CAS 42918-86-5237.26 g/mol

Open in Covalent MOL file
NHOOOHO
Carboxylic acid

Properties

Molecular formula
C12H15NO4
Molar mass
237.26 g/mol
Exact mass
237.1001 Da
Melting point
79 °C
logP
1.98Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
42918-86-5
SMILES
CC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChIKey
SZQMTCSQWUYUML-JTQLQIEISA-N
InChI
InChI=1S/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • (2S)-2-[[(Phenylmethoxy)carbonyl]amino]butanoic acid
  • Butanoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2S)-
  • Butanoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (S)-
  • (S)-2-(Benzyloxycarbonylamino)butyric acid
  • NSC 164666
  • (S)-2-(((Benzyloxy)carbonyl)amino)butanoic acid
  • (2S)-2-[[(Benzyloxy)carbonyl]amino]butanoic acid
  • L-Cbz-Aminobutyric acid

Work with (2S)-2-(((Phenylmethoxy)carbonyl)amino)butanoic acid

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-((Phenylmethoxy)carbonyl)norvaline21691-43-077 % similar (S)-2-(((Benzyloxy)carbonyl)amino)pentanoic acid21691-44-177 % similar Benzyloxycarbonyl-L-phenylalanine1161-13-376 % similar N-(Benzyloxycarbonyl)-D-phenylalanine2448-45-576 % similar N-(Benzyloxycarbonyl)-dl-phenylalanine3588-57-676 % similar N-(Benzyloxycarbonyl)-L-serine1145-80-874 % similar N-Benzyloxycarbonyl-DL-serine2768-56-174 % similar Benzyloxycarbonyl-L-leucine2018-66-873 % similar

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

Same formula

(3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid103733-66-0 Boc-3-aminobenzoic acid111331-82-9 L-Glutamic acid alpha-benzyl ester13030-09-6 Z-Aib-oh15030-72-5 N-(2,4-Dimethoxyphenyl)-3-oxobutanamide16715-79-0 γ-Benzyl L-glutamate1676-73-9 Z-N-Me-ala-OH21691-41-8 5-(Phenylmethyl) hydrogen D-glutamate2578-33-8

Elsewhere

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