Phenylmethyl (3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxybutanoate

HCID 10040985

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Basic information

CAS: 79069-16-2
Standard SMILES: CC(C)(C)OC(=O)N[C@H](CO)CC(=O)OCc1ccccc1
InChIKey: XEGSFNZVTUGZCK-ZDUSSCGKSA-N
Molecular formula: C16H23NO5
Average molar mass: 309.36 g/mol
Monoisotopic mass: 309.15762284

Names & identifiers

Preferred name: Phenylmethyl (3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxybutanoate
IUPAC: benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
English name: Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-,phenylmethyl ester, (3S)-
Molecular formula: C16H23NO5
Molecular weight: 309.36

Names & synonyms

79069-16-2Phenylmethyl (3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxybutanoatePhenylmethyl (3S)-3-(((1,1-dimethylethoxy)carbonyl)amino)-4-hydroxybutanoateRefChem:369861(S)-benzyl 3-((tert-butoxycarbonyl)amino)-4-hydroxybutanoateMFCD02094104(S)-benzyl 3-(tert-butoxycarbonylamino)-4-hydroxybutanoateButanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-,phenylmethyl ester, (3S)-benzyl (S)-3-((tert-butoxycarbonyl)amino)-4-hydroxybutanoatebenzyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoateBenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoateSCHEMBL1262680

Show more names

EOS-61327Boc-L-Asp(OBzl)-OLbenzyl(S)-3-((tert-butoxycarbonyl)amino)-4-hydroxybutanoatetert-butyl (S)-1-((benzyloxy)carbonyl)-3-hydroxypropan-2-ylcarbamate

XEGSFNZVTUGZCK-ZDUSSCGKSA-NDTXSID601142059SY031263(S)-Benzyl 3-(Boc-amino)-4-hydroxybutanoateBenzyl (S)-N-Boc-3-amino-4-hydroxybutanoateC16382benzyl (s)-3-(t-butoxycarbonylamino)-4-hydroxybutanoate(S)-benzyl3-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate

Database identifiers

CAS: 79069-16-2
PubChem CID: 10040985
DTXSID: DTXSID601142059

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 84.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 22
Formal charge: 0
Complexity: 358

Physicochemical properties

Melting point: 57 °C · 57 °C(Solv: ethyl acetate (141-78-6); cyclohexane (110-82-7))
Boiling point: 467.4 · 467.4±45.0 °C(Predicted)
Density: 1.154 · 1.154±0.06 g/cm3(Predicted)
pka: 11.53 · 11.53±0.46(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338