4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid

C12H22N2O3 — CID 64555264

IUPAC4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC1CCCC(N)(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-4-2-6-12(13,8-9)11(17)14-7-3-5-10(15)16/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyDKXDXHRETKGKHH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.88
Rot. Bonds5

About 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid

4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 64555264) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID64555264
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC1CCCC(N)(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-4-2-6-12(13,8-9)11(17)14-7-3-5-10(15)16/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyDKXDXHRETKGKHH-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(1-amino-3-methylcyclohexanecarbonyl)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

1-amino-N-(3-cyclopentylpropyl)-3-methylcyclohexane-1-carboxamide
CID 103809043
5-[(1-amino-3-methylcyclohexanecarbonyl)amino]-2-methylpentanoic acid
CID 112547772
1-amino-N-ethyl-3-methylcyclohexane-1-carboxamide
CID 64549188
1-amino-N-[2-(cyclopropanecarbonylamino)ethyl]-3-methylcyclohexane-1-carboxamide
CID 115738026
1-amino-3-methyl-N-[3-(2-methylpropoxy)propyl]cyclohexane-1-carboxamide
CID 64550257
2-[[2-[(1-amino-3-methylcyclohexanecarbonyl)amino]acetyl]amino]acetic acid
CID 64554848
1-amino-N-[3-(diethylamino)-3-oxopropyl]-3-methylcyclohexane-1-carboxamide
CID 64549217
1-amino-3-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]cyclohexane-1-carboxamide
CID 64552753
1-[[(1-amino-3-methylcyclohexanecarbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312279
1-amino-N-hydroxy-3-methylcyclohexane-1-carboxamide
CID 64555298
1-amino-N-(cyclobutylmethyl)-3-methylcyclohexane-1-carboxamide
CID 64550637
1-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-methylcyclohexane-1-carboxamide
CID 114162134

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid (CID 64555264) is 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid is CC1CCCC(N)(C(=O)NCCCC(=O)O)C1.
What is the InChIKey of 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is DKXDXHRETKGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9-4-2-6-12(13,8-9)11(17)14-7-3-5-10(15)16/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid?
4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 64555264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).