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

C13H16N2O5 — CID 64671491

IUPAC3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
SMILESCc1cccc(C(=O)NC(C)(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-5-4-6-9(11(8)15(19)20)12(18)14-13(2,3)7-10(16)17/h4-6H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNXZIPLQXZYONJT-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.89
Rot. Bonds5

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

3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid (PubChem CID 64671491) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
PubChem CID64671491
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
SMILESCc1cccc(C(=O)NC(C)(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-5-4-6-9(11(8)15(19)20)12(18)14-13(2,3)7-10(16)17/h4-6H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNXZIPLQXZYONJT-UHFFFAOYSA-N
XLogP1.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.89
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'}

Analyze 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N-(1-bromo-3-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 106169517
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydrazinyl-2-nitrobenzamide
CID 106098487
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid (CID 64671491) is 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid is Cc1cccc(C(=O)NC(C)(C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid?
The InChIKey is NXZIPLQXZYONJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-5-4-6-9(11(8)15(19)20)12(18)14-13(2,3)7-10(16)17/h4-6H,7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid?
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 64671491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).