(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid

C13H25NO4S — CID 143588619

IUPAC(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCC1CCC(S(=O)(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C13H25NO4S/c1-4-10-5-7-11(8-6-10)19(17,18)14-12(9(2)3)13(15)16/h9-12,14H,4-8H2,1-3H3,(H,15,16)/t10?,11?,12-/m0/s1
InChIKeyHKAWHJQUHXQXFA-MCIGGMRASA-N
MW291.41 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid

(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 143588619) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID143588619
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCC1CCC(S(=O)(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C13H25NO4S/c1-4-10-5-7-11(8-6-10)19(17,18)14-12(9(2)3)13(15)16/h9-12,14H,4-8H2,1-3H3,(H,15,16)/t10?,11?,12-/m0/s1
InChIKeyHKAWHJQUHXQXFA-MCIGGMRASA-N
XLogP1.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic 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

(2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoic acid
CID 79011296
(2S,3R)-2-(cyclopropylsulfonylamino)-3-hydroxybutanoic acid
CID 104935303
2-(cyclopentylsulfonylamino)-3-methylpentanoic acid
CID 105360683
(2R)-2-(cyclopropylsulfonylamino)-4-methylpentanoic acid
CID 78996641
3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid
CID 122067763
methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
CID 62048094
(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid
CID 64553878
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
(2R)-2-(cyclopentylsulfonylamino)propanoic acid
CID 105360780
2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65223787
1-(cyclopropylsulfonylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 64552398
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid (CID 143588619) is (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid is CCC1CCC(S(=O)(=O)N[C@H](C(=O)O)C(C)C)CC1.
What is the InChIKey of (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is HKAWHJQUHXQXFA-MCIGGMRASA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-10-5-7-11(8-6-10)19(17,18)14-12(9(2)3)13(15)16/h9-12,14H,4-8H2,1-3H3,(H,15,16)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 143588619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).