4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid

C13H24N2O3S — CID 122005456

IUPAC4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid
SMILESCCSC1CCCCC1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-2-19-11-7-4-3-6-10(11)15-13(18)14-9-5-8-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKRGAOWKNVWNOGC-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.21
Rot. Bonds7

About 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid

4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 122005456) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID122005456
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid
SMILESCCSC1CCCCC1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-2-19-11-7-4-3-6-10(11)15-13(18)14-9-5-8-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKRGAOWKNVWNOGC-UHFFFAOYSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic 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

1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea
CID 111841186
6-[(2-ethylcyclohexyl)carbamoylamino]hexanoic acid
CID 61468058
4-[[(1R,2R)-2-ethoxycyclopentyl]carbamoylamino]butanoic acid
CID 122016980
2-amino-N-(2-ethylsulfanylcyclohexyl)acetamide
CID 119337962
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-(2-ethylsulfanylcyclohexyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111840883
2-amino-N-(2-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119337965
(2R)-2-amino-N-(2-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119337969
1-[(1R,2R)-2-ethylsulfanylcyclohexyl]-3-(pyridin-2-ylmethyl)urea
CID 97058890
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
3-[[(1S,2S)-2-ethylsulfanylcyclopentyl]amino]-N-methylpropanamide
CID 124844755
4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
CID 122016567

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid (CID 122005456) is 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid is CCSC1CCCCC1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is KRGAOWKNVWNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-2-19-11-7-4-3-6-10(11)15-13(18)14-9-5-8-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid?
4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122005456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).