chempirical

Methyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate

C15H21NO5CAS 124605-42-1295.33 g/mol

Open in Covalent MOL file
OOHONHOO
AlcoholEster

Properties

Molecular formula
C15H21NO5
Molar mass
295.33 g/mol
Exact mass
295.1420 Da
Melting point
132–133 °C
logP
1.99Crippen estimate
Polar surface area
88.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
124605-42-1
SMILES
COC(=O)[C@H](O)[C@@H](N=C(O)OC(C)(C)C)c1ccccc1
InChIKey
NCALQERIBRYGOK-NWDGAFQWSA-N
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1

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

Names and synonyms

4 names
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, methyl ester, (αR,βS)-
  • Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, methyl ester, [R-(R*,S*)]-
  • Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate
  • (2R,3S)-N-tert-Butoxycarbonyl-3-phenylisoserine methyl ester

Work with Methyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoate

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

(2R,3S)-N-Benzoyl-3-phenylisoserine methyl ester32981-85-465 % similar Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-190190-50-253 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-852 % similar 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate155836-48-951 % similar 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate102089-74-750 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-946 % similar 1,5-Dimethyl N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate59279-60-646 % similar N-(tert-Butoxycarbonyl)aspartic acid benzyl ester30925-18-946 % similar

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

Same formula

Boc-D-ser-obzl141527-78-8 O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-serine1676-75-1 N-tert-Butoxycarbonyl-O-benzylserine23680-31-1

Elsewhere

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