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

C20H21N3O6 — CID 120540860

IUPAC2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)O
InChIInChI=1S/C20H21N3O6/c1-12(20(26)27)10-14-6-8-16(9-7-14)22-18(24)13(2)21-19(25)15-4-3-5-17(11-15)23(28)29/h3-9,11-13H,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)
InChIKeyGJKFSYUDVWIQTA-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.62
Rot. Bonds8

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

2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid (PubChem CID 120540860) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
PubChem CID120540860
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)O
InChIInChI=1S/C20H21N3O6/c1-12(20(26)27)10-14-6-8-16(9-7-14)22-18(24)13(2)21-19(25)15-4-3-5-17(11-15)23(28)29/h3-9,11-13H,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)
InChIKeyGJKFSYUDVWIQTA-UHFFFAOYSA-N
XLogP2.62
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid (CID 120540860) is 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid?
The InChIKey is GJKFSYUDVWIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(20(26)27)10-14-6-8-16(9-7-14)22-18(24)13(2)21-19(25)15-4-3-5-17(11-15)23(28)29/h3-9,11-13H,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27).
What are the key properties of 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid?
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 120540860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).