4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid

C13H16N2O5 — CID 82684189

IUPAC4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-9(5-6-12(16)17)8-14-13(18)10-3-2-4-11(7-10)15(19)20/h2-4,7,9H,5-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyOIAXGACMLLQBHF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.83
Rot. Bonds7

About 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid

4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid (PubChem CID 82684189) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
PubChem CID82684189
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-9(5-6-12(16)17)8-14-13(18)10-3-2-4-11(7-10)15(19)20/h2-4,7,9H,5-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyOIAXGACMLLQBHF-UHFFFAOYSA-N
XLogP1.83
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.83
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'}

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Related Compounds

5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
CID 82009055
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid (CID 82684189) is 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is OIAXGACMLLQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(5-6-12(16)17)8-14-13(18)10-3-2-4-11(7-10)15(19)20/h2-4,7,9H,5-6,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid?
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 82684189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).