[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate

C20H21NO5 — CID 139854749

IUPAC[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-15(22)25-14-19(23)18(12-16-8-4-2-5-9-16)21-20(24)26-13-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyJDPWXEZAESWZRJ-SFHVURJKSA-N
MW355.39 g/mol
LogP2.66
Rot. Bonds8

About [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate

[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate (PubChem CID 139854749) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate.

Molecular Properties

Compound Name[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
PubChem CID139854749
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-15(22)25-14-19(23)18(12-16-8-4-2-5-9-16)21-20(24)26-13-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyJDPWXEZAESWZRJ-SFHVURJKSA-N
XLogP2.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
(2S)-3-oxo-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 102188750
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 15381211
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The IUPAC name of [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate (CID 139854749) is [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate.
What is the SMILES notation for [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The canonical SMILES for [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate is CC(=O)OCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
The InChIKey is JDPWXEZAESWZRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-15(22)25-14-19(23)18(12-16-8-4-2-5-9-16)21-20(24)26-13-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate?
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate has a molecular weight of 355.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate is sourced from PubChem (CID 139854749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).