3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid

C13H24N2O3 — CID 102628580

IUPAC3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1C(N)CCC(C(=O)NCCC(=O)O)C1(C)C
InChIInChI=1S/C13H24N2O3/c1-8-10(14)5-4-9(13(8,2)3)12(18)15-7-6-11(16)17/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyNMEIYQLJIVPEDH-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds4

About 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid

3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 102628580) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID102628580
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1C(N)CCC(C(=O)NCCC(=O)O)C1(C)C
InChIInChI=1S/C13H24N2O3/c1-8-10(14)5-4-9(13(8,2)3)12(18)15-7-6-11(16)17/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyNMEIYQLJIVPEDH-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic 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

4-amino-N-(2,2-difluoro-3-hydroxypropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 106176981
2-(2,2-Dimethylbutanoylamino)-6-methylcyclohexane-1-carboxylic acid
CID 22082197
N-ethyl-2-[3-(ethylamino)-2,6-dimethylcyclohexyl]acetamide
CID 23529450
3-[(5-Methyl-2-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68641863
3-[(4-Tert-butylcyclohexanecarbonyl)amino]propanoic acid
CID 43240441
3-[(4-Tert-butylcyclohexanecarbonyl)amino]butanoic acid
CID 43240660
3-[(4-Carbamoylcyclohexyl)amino]-2-methylpropanoic acid
CID 61044220
3-[(4-Aminocyclohexanecarbonyl)amino]propanoic acid
CID 61156730
3-[(4-Aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid
CID 61159544
3-[(4-Aminocyclohexanecarbonyl)amino]butanoic acid
CID 61160620
3-[(4-Aminocyclohexanecarbonyl)-methylamino]propanoic acid
CID 61711649
3-[(4-Aminocyclohexanecarbonyl)-ethylamino]propanoic acid
CID 62328832

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid (CID 102628580) is 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid is CC1C(N)CCC(C(=O)NCCC(=O)O)C1(C)C.
What is the InChIKey of 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is NMEIYQLJIVPEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8-10(14)5-4-9(13(8,2)3)12(18)15-7-6-11(16)17/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 102628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).