2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid

C13H23NO3S — CID 43183375

IUPAC2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBEZGTXBBBKBWGW-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.28
Rot. Bonds7

About 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 43183375) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID43183375
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyBEZGTXBBBKBWGW-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-cyclohexylacetyl)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

Related Compounds

(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 79607868
(2S)-2-[(2-cycloheptylacetyl)amino]pentanedioic acid
CID 104928841
2-[(2-cycloheptylacetyl)amino]butanoic acid
CID 115909894
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-[(2-cyclopentylacetyl)amino]hexanoic acid
CID 60657212
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid
CID 126442054
2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 103161841
(2S)-2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 107822267
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid (CID 43183375) is 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BEZGTXBBBKBWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43183375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).