2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid

C12H13N3O6 — CID 119171145

IUPAC2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c16-10(14-7-11(17)18)5-6-13-12(19)8-1-3-9(4-2-8)15(20)21/h1-4H,5-7H2,(H,13,19)(H,14,16)(H,17,18)
InChIKeyRMOJDOOPGXMEEO-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.08
Rot. Bonds7

About 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid

2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid (PubChem CID 119171145) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
PubChem CID119171145
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c16-10(14-7-11(17)18)5-6-13-12(19)8-1-3-9(4-2-8)15(20)21/h1-4H,5-7H2,(H,13,19)(H,14,16)(H,17,18)
InChIKeyRMOJDOOPGXMEEO-UHFFFAOYSA-N
XLogP-0.08
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.08
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-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic 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

4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid
CID 119252668
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 7977380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid (CID 119171145) is 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid is O=C(O)CNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid?
The InChIKey is RMOJDOOPGXMEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-10(14-7-11(17)18)5-6-13-12(19)8-1-3-9(4-2-8)15(20)21/h1-4H,5-7H2,(H,13,19)(H,14,16)(H,17,18).
What are the key properties of 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid?
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid has a molecular weight of 295.25 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid is sourced from PubChem (CID 119171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).