(2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid

C12H12N2O7 — CID 2724179

IUPAC(2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyNOJZBJAFCSWMKC-VIFPVBQESA-N
MW296.24 g/mol
LogP0.64
Rot. Bonds7

About (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid

(2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid (PubChem CID 2724179) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid
PubChem CID2724179
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name(2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyNOJZBJAFCSWMKC-VIFPVBQESA-N
XLogP0.64
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.64
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 (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic 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 (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid (CID 2724179) is (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid?
The InChIKey is NOJZBJAFCSWMKC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid?
(2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid has a molecular weight of 296.24 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitrobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 2724179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).