2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid

C21H39N3O3 — CID 122011939

IUPAC2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
SMILESCC1CC(CCNC(=O)N2CCCC(N(C)CC(=O)O)CC2)CC(C)(C)C1
InChIInChI=1S/C21H39N3O3/c1-16-12-17(14-21(2,3)13-16)7-9-22-20(27)24-10-5-6-18(8-11-24)23(4)15-19(25)26/h16-18H,5-15H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyOKNQUHXUDWYHCH-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.42
Rot. Bonds6

About 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid

2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid (PubChem CID 122011939) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
PubChem CID122011939
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
SMILESCC1CC(CCNC(=O)N2CCCC(N(C)CC(=O)O)CC2)CC(C)(C)C1
InChIInChI=1S/C21H39N3O3/c1-16-12-17(14-21(2,3)13-16)7-9-22-20(27)24-10-5-6-18(8-11-24)23(4)15-19(25)26/h16-18H,5-15H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyOKNQUHXUDWYHCH-UHFFFAOYSA-N
XLogP3.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid (CID 122011939) is 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid is CC1CC(CCNC(=O)N2CCCC(N(C)CC(=O)O)CC2)CC(C)(C)C1.
What is the InChIKey of 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is OKNQUHXUDWYHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-16-12-17(14-21(2,3)13-16)7-9-22-20(27)24-10-5-6-18(8-11-24)23(4)15-19(25)26/h16-18H,5-15H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid?
2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 381.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 122011939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).