1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid

C11H21NO3S — CID 79635794

IUPAC1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(CCO)SC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C11H21NO3S/c1-8(4-6-13)16-9-3-2-5-11(12,7-9)10(14)15/h8-9,13H,2-7,12H2,1H3,(H,14,15)
InChIKeyOXRJGTYUROBUEH-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.22
Rot. Bonds5

About 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid

1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 79635794) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID79635794
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCC(CCO)SC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C11H21NO3S/c1-8(4-6-13)16-9-3-2-5-11(12,7-9)10(14)15/h8-9,13H,2-7,12H2,1H3,(H,14,15)
InChIKeyOXRJGTYUROBUEH-UHFFFAOYSA-N
XLogP1.22
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic 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

3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79635019
1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79655921
3-cyclohexylsulfanylbutan-1-ol
CID 66139047
1-amino-3-(3-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 107771721
1-amino-3-(2-methylpropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654513
1-amino-3-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 107871020
1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid
CID 107782067
1-amino-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79635477
1-amino-3-[propan-2-yl(propyl)amino]cyclohexane-1-carboxylic acid
CID 79636910
1-amino-3-[cyclopropyl(ethyl)amino]cyclohexane-1-carboxylic acid
CID 79636761
1-amino-3-(4-butan-2-ylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79642243
4-cyclohexylsulfanylpentanoic acid
CID 62213265

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid (CID 79635794) is 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid is CC(CCO)SC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is OXRJGTYUROBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(4-6-13)16-9-3-2-5-11(12,7-9)10(14)15/h8-9,13H,2-7,12H2,1H3,(H,14,15).
What are the key properties of 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 247.36 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).