[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate

C24H20ClN3O6 — CID 2607511

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H20ClN3O6/c25-19-12-11-18(28(32)33)13-21(19)26-22(29)15-34-23(30)14-20(16-7-3-1-4-8-16)27-24(31)17-9-5-2-6-10-17/h1-13,20H,14-15H2,(H,26,29)(H,27,31)/t20-/m0/s1
InChIKeyFDCZFTMQAUNDAD-FQEVSTJZSA-N
MW481.89 g/mol
LogP4.29
Rot. Bonds9

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate (PubChem CID 2607511) has the molecular formula C24H20ClN3O6 and a molecular weight of 481.89 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
PubChem CID2607511
Molecular FormulaC24H20ClN3O6
Molecular Weight481.89 g/mol
Exact Mass481.10
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H20ClN3O6/c25-19-12-11-18(28(32)33)13-21(19)26-22(29)15-34-23(30)14-20(16-7-3-1-4-8-16)27-24(31)17-9-5-2-6-10-17/h1-13,20H,14-15H2,(H,26,29)(H,27,31)/t20-/m0/s1
InChIKeyFDCZFTMQAUNDAD-FQEVSTJZSA-N
XLogP4.29
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
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

[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2607431
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927106
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate (CID 2607511) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate is O=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
The InChIKey is FDCZFTMQAUNDAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20ClN3O6/c25-19-12-11-18(28(32)33)13-21(19)26-22(29)15-34-23(30)14-20(16-7-3-1-4-8-16)27-24(31)17-9-5-2-6-10-17/h1-13,20H,14-15H2,(H,26,29)(H,27,31)/t20-/m0/s1.
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate has a molecular weight of 481.89 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 2607511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).