3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid

C12H14N2O5 — CID 81063337

IUPAC3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
SMILESCC(CNC(=O)c1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H14N2O5/c1-8(6-11(15)16)7-13-12(17)9-4-2-3-5-10(9)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyZFEUYENRGWWWOP-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.44
Rot. Bonds6

About 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid

3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid (PubChem CID 81063337) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
PubChem CID81063337
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
SMILESCC(CNC(=O)c1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H14N2O5/c1-8(6-11(15)16)7-13-12(17)9-4-2-3-5-10(9)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyZFEUYENRGWWWOP-UHFFFAOYSA-N
XLogP1.44
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.44
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

N-(2-methyl-4-oxobutyl)-2-nitrobenzamide
CID 175276651
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
4-benzamido-3-methylbutanoic acid
CID 81064617
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid (CID 81063337) is 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid is CC(CNC(=O)c1ccccc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
The InChIKey is ZFEUYENRGWWWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(6-11(15)16)7-13-12(17)9-4-2-3-5-10(9)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid?
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 81063337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).