ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C20H21NO5 — CID 14393171

IUPACethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-2-25-19(23)18(22)17(13-15-9-5-3-6-10-15)21-20(24)26-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyGOKJSEZDCPHHHR-KRWDZBQOSA-N
MW355.39 g/mol
LogP2.66
Rot. Bonds8

About ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 14393171) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID14393171
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-2-25-19(23)18(22)17(13-15-9-5-3-6-10-15)21-20(24)26-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyGOKJSEZDCPHHHR-KRWDZBQOSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 14393171) is ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is GOKJSEZDCPHHHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-25-19(23)18(22)17(13-15-9-5-3-6-10-15)21-20(24)26-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate 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 ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 14393171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).