3-[(4-nitrobenzoyl)amino]propanoic acid

C10H10N2O5 — CID 591374

IUPAC3-[(4-nitrobenzoyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKeyPDTLZWITKYGYDN-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.80
Rot. Bonds5

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

3-[(4-nitrobenzoyl)amino]propanoic acid (PubChem CID 591374) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-[(4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-nitrobenzoyl)amino]propanoic acid
PubChem CID591374
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name3-[(4-nitrobenzoyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKeyPDTLZWITKYGYDN-UHFFFAOYSA-N
XLogP0.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.80
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'}

Analyze 3-[(4-nitrobenzoyl)amino]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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(4-nitrobenzoyl)amino]propanoic acid (CID 591374) is 3-[(4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-nitrobenzoyl)amino]propanoic acid is O=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is PDTLZWITKYGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14).
What are the key properties of 3-[(4-nitrobenzoyl)amino]propanoic acid?
3-[(4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 238.20 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 591374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).