(S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxy-2-methylpropanoic acid

C₁₂H₁₅NO₅CAS 114396-70-2253.25 g/mol

Open in Covalent MOL file

Alcohol Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₁₅NO₅
Molar mass: 253.25 g/mol
Exact mass: 253.0950 Da
logP: 0.75Crippen estimate
Polar surface area: 95.9 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

114396-70-2

SMILES

C[C@](CO)(C(=O)O)NC(=O)OCC1=CC=CC=C1

InChIKey

QPGOJGJGAWHTFS-LBPRGKRZSA-N

InChI

InChI=1S/C12H15NO5/c1-12(8-14,10(15)16)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,13,17)(H,15,16)/t12-/m0/s1

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Names and synonyms

1 names

(S)-2-(Benzyloxycarbonylamino)-3-hydroxy-2-methylpropanoic acid

Work with (S)-2-(((Benzyloxy)carbonyl)amino)-3-hydroxy-2-methylpropanoic 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

Benzyl (1-(hydroxymethyl)cyclopropyl)carbamate103500-22-762 % similar (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-fluorophenyl)-2-methylpropanoic acid1172127-44-450 % similar 1-[[(Phenylmethoxy)carbonyl]amino]cyclopropanecarboxylic acid84677-06-543 % similar Z-Asn(trt)-oh132388-57-943 % similar Benzyl 3-oxocyclobutylcarbamate130369-36-743 % similar Dl-α-methylphenylalanine1132-26-942 % similar α-Methyl-D-phenylalanine17350-84-442 % similar (R)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate118399-28-340 % similar

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

Same formula

N-[(Phenylmethoxy)carbonyl]-L-serine methyl ester1676-81-9 Z-Thr-oh19728-63-3 (2S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid40371-50-4

Elsewhere

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