2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

C13H24N2O3 — CID 65223926

IUPAC2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)11(13(17)18)7-15-12(16)9-4-3-5-10(14)6-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZSDQLBVYLCUVTR-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds5

About 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65223926) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65223926
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)11(13(17)18)7-15-12(16)9-4-3-5-10(14)6-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZSDQLBVYLCUVTR-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic 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

3-amino-N-(2-hydroxy-3-methylpentyl)cyclohexane-1-carboxamide;hydrochloride
CID 119784027
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65219948
3-amino-N-(2-hydroxy-2,4-dimethylpentyl)cyclohexane-1-carboxamide
CID 66174277
3-amino-N-[2-(4-methylphenyl)propyl]cyclohexane-1-carboxamide
CID 119795763
3-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide
CID 63046098
3-methyl-2-[[(2-methylcyclopentanecarbonyl)amino]methyl]butanoic acid
CID 107175600
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
3-amino-N-(4-hydroxy-2-phenylpentyl)cyclohexane-1-carboxamide
CID 119821976
3-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119828747
3-amino-N-[2-(diethylamino)-4-methylpentyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119842264
3-amino-N-(2,2,3,3-tetrafluoropropyl)cyclohexane-1-carboxamide
CID 106291669
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (CID 65223926) is 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C1CCCC(N)C1)C(=O)O.
What is the InChIKey of 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is ZSDQLBVYLCUVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)11(13(17)18)7-15-12(16)9-4-3-5-10(14)6-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-aminocyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).