(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid

C15H25NO5 — CID 22845141

IUPAC(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C15H25NO5/c1-9-5-11(8-15(3,4)7-9)21-14(20)12(6-13(18)19)16-10(2)17/h9,11-12H,5-8H2,1-4H3,(H,16,17)(H,18,19)/t9?,11?,12-/m0/s1
InChIKeyRDJALIOERZKOPK-NHNAUAITSA-N
MW299.37 g/mol
LogP1.72
Rot. Bonds5

About (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid

(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid (PubChem CID 22845141) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
PubChem CID22845141
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C15H25NO5/c1-9-5-11(8-15(3,4)7-9)21-14(20)12(6-13(18)19)16-10(2)17/h9,11-12H,5-8H2,1-4H3,(H,16,17)(H,18,19)/t9?,11?,12-/m0/s1
InChIKeyRDJALIOERZKOPK-NHNAUAITSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic 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 (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid (CID 22845141) is (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
The InChIKey is RDJALIOERZKOPK-NHNAUAITSA-N. The full InChI is InChI=1S/C15H25NO5/c1-9-5-11(8-15(3,4)7-9)21-14(20)12(6-13(18)19)16-10(2)17/h9,11-12H,5-8H2,1-4H3,(H,16,17)(H,18,19)/t9?,11?,12-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid is sourced from PubChem (CID 22845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).