(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid

C13H12N2O9 — CID 175766216

IUPAC(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C(=O)O)C(=O)O
InChIInChI=1S/C13H12N2O9/c16-9(17)5-4-7(12(19)20)14-11(18)6-2-1-3-8(15(23)24)10(6)13(21)22/h1-3,7H,4-5H2,(H,14,18)(H,16,17)(H,19,20)(H,21,22)/t7-/m0/s1
InChIKeyWMPLHCVHEXJTOE-ZETCQYMHSA-N
MW340.24 g/mol
LogP0.34
Rot. Bonds8

About (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid

(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid (PubChem CID 175766216) has the molecular formula C13H12N2O9 and a molecular weight of 340.24 g/mol. Its IUPAC name is (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
PubChem CID175766216
Molecular FormulaC13H12N2O9
Molecular Weight340.24 g/mol
Exact Mass340.05
IUPAC Name(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C(=O)O)C(=O)O
InChIInChI=1S/C13H12N2O9/c16-9(17)5-4-7(12(19)20)14-11(18)6-2-1-3-8(15(23)24)10(6)13(21)22/h1-3,7H,4-5H2,(H,14,18)(H,16,17)(H,19,20)(H,21,22)/t7-/m0/s1
InChIKeyWMPLHCVHEXJTOE-ZETCQYMHSA-N
XLogP0.34
TPSA184.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
CID 70569621
CID 70569621
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
2-[(2-methoxycarbonylbenzoyl)amino]pentanedioic acid
CID 108785494
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
(2R)-2-[(5-nitro-1,3-thiazole-2-carbonyl)amino]pentanedioic acid
CID 67866045
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
CID 3091451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid (CID 175766216) is (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid?
The InChIKey is WMPLHCVHEXJTOE-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12N2O9/c16-9(17)5-4-7(12(19)20)14-11(18)6-2-1-3-8(15(23)24)10(6)13(21)22/h1-3,7H,4-5H2,(H,14,18)(H,16,17)(H,19,20)(H,21,22)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid?
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid has a molecular weight of 340.24 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 175766216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).