4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid

C13H16N2O5 — CID 16794620

IUPAC4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8(2)7-11(13(17)18)14-12(16)9-3-5-10(6-4-9)15(19)20/h3-6,8,11H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFPRYCZWMEUIYAU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.82
Rot. Bonds6

About 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid

4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid (PubChem CID 16794620) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
PubChem CID16794620
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8(2)7-11(13(17)18)14-12(16)9-3-5-10(6-4-9)15(19)20/h3-6,8,11H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFPRYCZWMEUIYAU-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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

2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
CID 174283140
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid (CID 16794620) is 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid is CC(C)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is FPRYCZWMEUIYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)7-11(13(17)18)14-12(16)9-3-5-10(6-4-9)15(19)20/h3-6,8,11H,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid?
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 16794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).