(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

C20H28N2O4 — CID 99773750

IUPAC(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)[C@@](C)(CC(=O)O)C2CCCCC2)c1C
InChIInChI=1S/C20H28N2O4/c1-13-16(21-14(2)23)10-7-11-17(13)22-19(26)20(3,12-18(24)25)15-8-5-4-6-9-15/h7,10-11,15H,4-6,8-9,12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t20-/m0/s1
InChIKeyORIYIXBYGAGDKM-FQEVSTJZSA-N
MW360.45 g/mol
LogP3.95
Rot. Bonds6

About (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (PubChem CID 99773750) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
PubChem CID99773750
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)[C@@](C)(CC(=O)O)C2CCCCC2)c1C
InChIInChI=1S/C20H28N2O4/c1-13-16(21-14(2)23)10-7-11-17(13)22-19(26)20(3,12-18(24)25)15-8-5-4-6-9-15/h7,10-11,15H,4-6,8-9,12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t20-/m0/s1
InChIKeyORIYIXBYGAGDKM-FQEVSTJZSA-N
XLogP3.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic 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)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (CID 99773750) is (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is CC(=O)Nc1cccc(NC(=O)[C@@](C)(CC(=O)O)C2CCCCC2)c1C.
What is the InChIKey of (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The InChIKey is ORIYIXBYGAGDKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-16(21-14(2)23)10-7-11-17(13)22-19(26)20(3,12-18(24)25)15-8-5-4-6-9-15/h7,10-11,15H,4-6,8-9,12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t20-/m0/s1.
What are the key properties of (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 99773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).