Methyl (alphaR,betaS)-beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxybenzenepropanoate

HCID 11140973CAS 124605-42-1

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: NCALQERIBRYGOK-NWDGAFQWSA-N
Molecular formula: C15H21NO5
Average molar mass: 295.33 g/mol
Monoisotopic mass: 295.14197277

Names & identifiers

Preferred name: Methyl (alphaR,betaS)-beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxybenzenepropanoate
IUPAC: methyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
English name: Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate
Molecular formula: C15H21NO5
Molecular weight: 295.33

Names & synonyms

124605-42-1DTXSID501132493RefChem:1089220DTXCID701564137Methyl (alphaR,betaS)-beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxybenzenepropanoate(2R,3S)-N-Boc-3-phenylisoserine methyl esterMethyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionateMFCD09037385Methyl (2R,3S)-N-Boc-3-Phenylisoserinemethyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoateBenzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, methyl ester, (alphaR,betaS)-(2R,3S)-Methyl 3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoate

Show more names

Docetaxel 15Boc-RS-iSer(3-Ph)-OMeDocetaxel Impurity 50Docetaxel Impurity 74Cabazitaxel Impurity 49METHYL (2R,3S)-N-BOC-3-PHENYL ISOSERINE(2R,3S)-N-Boc-3-Phenyl-isoserine Methyl esterMethyl (2R,3S)-N-tert-butoxycarbonyl-3-phenylisoserinate(2R,3S)-N-tert-butoxycarbonyl-3- phenylisoserinate methylMethyl (2R,3S)-3-(Boc-amino)-2-hydroxy-3-phenylpropanoate

methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoatemethyl (2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoate1352786-20-9NCALQERIBRYGOK-NWDGAFQWSA-NMethyl (2R,3S)-N-tert-butoxycarbonyl-3-phenyl isoserinate(2R,3S)-N-tert-butoxycarbonyl-3-phenyl-isoserine methyl ester(2R,3S)-N-Boc-3-Phenylisoserinemethylestermethyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoate

Database identifiers

CAS: 124605-42-1
PubChem CID: 11140973
DTXSID: DTXSID501132493
EC Number: 602-999-4
Nikkaji: J1.501.346J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 84.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 21
Formal charge: 0
Complexity: 358

Physicochemical properties

Melting point: 132 · 132-133°C
Boiling point: 443.3 · 443.3±45.0 °C(Predicted)
Density: 1.17 · 1.170
storage temp.: 2 · 2-8°C
pka: 11.22 · 11.22±0.46(Predicted)
Appearance: White to off-white Solid
optical activity: -6.5 ° · -6.5°(C=1 g/100ml CHCL3)
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)
InChIKey: NCALQERIBRYGOK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(O)C(NC(OC(C)(C)C)=O)C1=CC=CC=C1
CAS DataBase Reference: 124605 · 124605-42-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330