[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate

C24H19ClN2O6 — CID 2277367

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O6/c25-19-10-6-17(7-11-19)22(28)15-33-24(30)21(14-16-4-2-1-3-5-16)26-23(29)18-8-12-20(13-9-18)27(31)32/h1-13,21H,14-15H2,(H,26,29)/t21-/m1/s1
InChIKeyNDKLSVYFGHDIFO-OAQYLSRUSA-N
MW466.88 g/mol
LogP4.02
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate

[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 2277367) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID2277367
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O6/c25-19-10-6-17(7-11-19)22(28)15-33-24(30)21(14-16-4-2-1-3-5-16)26-23(29)18-8-12-20(13-9-18)27(31)32/h1-13,21H,14-15H2,(H,26,29)/t21-/m1/s1
InChIKeyNDKLSVYFGHDIFO-OAQYLSRUSA-N
XLogP4.02
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 93099979
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
CID 2885223
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate (CID 2277367) is [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate is O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is NDKLSVYFGHDIFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c25-19-10-6-17(7-11-19)22(28)15-33-24(30)21(14-16-4-2-1-3-5-16)26-23(29)18-8-12-20(13-9-18)27(31)32/h1-13,21H,14-15H2,(H,26,29)/t21-/m1/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 466.88 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 2277367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).