2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid

C16H29NO3S — CID 3299877

IUPAC2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyIKNZYRJATZFKEJ-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.16
Rot. Bonds6

About 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 3299877) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID3299877
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C16H29NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyIKNZYRJATZFKEJ-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic 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-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid (CID 3299877) is 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IKNZYRJATZFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3299877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).