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

C12H12N2O7 — CID 82326044

IUPAC3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O7/c15-10(16)4-5-13(7-11(17)18)12(19)8-2-1-3-9(6-8)14(20)21/h1-3,6H,4-5,7H2,(H,15,16)(H,17,18)
InChIKeyXXGLLUIAWDZQCX-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.60
Rot. Bonds7

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

3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid (PubChem CID 82326044) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
PubChem CID82326044
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O7/c15-10(16)4-5-13(7-11(17)18)12(19)8-2-1-3-9(6-8)14(20)21/h1-3,6H,4-5,7H2,(H,15,16)(H,17,18)
InChIKeyXXGLLUIAWDZQCX-UHFFFAOYSA-N
XLogP0.60
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
CID 82324641
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
3-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)propanoic acid
CID 139690494
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
CID 57188026
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
5-(3-nitrophenyl)hex-4-enoic acid
CID 131886614

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid (CID 82326044) is 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid is O=C(O)CCN(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is XXGLLUIAWDZQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c15-10(16)4-5-13(7-11(17)18)12(19)8-2-1-3-9(6-8)14(20)21/h1-3,6H,4-5,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid?
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 296.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 82326044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).