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

C13H16N2O5 — CID 62043921

IUPAC4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-13(2,7-6-11(16)17)14-12(18)9-4-3-5-10(8-9)15(19)20/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZKRVLMZRACKLMP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.97
Rot. Bonds6

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

4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid (PubChem CID 62043921) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
PubChem CID62043921
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-13(2,7-6-11(16)17)14-12(18)9-4-3-5-10(8-9)15(19)20/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZKRVLMZRACKLMP-UHFFFAOYSA-N
XLogP1.97
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.97
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

4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119203738
2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
CID 65261361
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
CID 121000620
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119357272
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid (CID 62043921) is 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is ZKRVLMZRACKLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,7-6-11(16)17)14-12(18)9-4-3-5-10(8-9)15(19)20/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid?
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 62043921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).