benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate

C18H19NO4 — CID 134974281

IUPACbenzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-13(20)16(17(21)15-10-6-3-7-11-15)19-18(22)23-12-14-8-4-2-5-9-14/h2-11,16-17,21H,12H2,1H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyINEAAEYCSQCMLV-IRXDYDNUSA-N
MW313.35 g/mol
LogP2.60
Rot. Bonds6

About benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate

benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 134974281) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID134974281
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-13(20)16(17(21)15-10-6-3-7-11-15)19-18(22)23-12-14-8-4-2-5-9-14/h2-11,16-17,21H,12H2,1H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyINEAAEYCSQCMLV-IRXDYDNUSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate (CID 134974281) is benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate is CC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is INEAAEYCSQCMLV-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13(20)16(17(21)15-10-6-3-7-11-15)19-18(22)23-12-14-8-4-2-5-9-14/h2-11,16-17,21H,12H2,1H3,(H,19,22)/t16-,17-/m0/s1.
What are the key properties of benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate?
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 313.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 134974281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).