3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid

C17H15ClN2O5 — CID 4259118

IUPAC3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-10-13(3-2-4-15(10)20(24)25)17(23)19-14(9-16(21)22)11-5-7-12(18)8-6-11/h2-8,14H,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyOMRXOSXCIWKPGG-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.50
Rot. Bonds6

About 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid

3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 4259118) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
PubChem CID4259118
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5/c1-10-13(3-2-4-15(10)20(24)25)17(23)19-14(9-16(21)22)11-5-7-12(18)8-6-11/h2-8,14H,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyOMRXOSXCIWKPGG-UHFFFAOYSA-N
XLogP3.50
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 3985638
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid (CID 4259118) is 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid is Cc1c(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is OMRXOSXCIWKPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10-13(3-2-4-15(10)20(24)25)17(23)19-14(9-16(21)22)11-5-7-12(18)8-6-11/h2-8,14H,9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 362.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 4259118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).