2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid

C12H22N2O3S — CID 2783921

IUPAC2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-18-8-7-10(11(15)16)14-12(17)13-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyQPOSUQCJZVXRAE-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.82
Rot. Bonds6

About 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid

2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 2783921) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID2783921
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-18-8-7-10(11(15)16)14-12(17)13-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyQPOSUQCJZVXRAE-UHFFFAOYSA-N
XLogP1.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-(Aminocarbonyl)methionine
CID 121697
N-Carbamyl-D-Methionine
CID 448878
(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
Gaburedin F
CID 146684680
Carbonyl bis(l-methionine)
CID 86734237
2-[(3-Methylsulfanylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104001630
2-[(2-Methylsulfanylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104002003
(2R)-4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 104910499
3,3,3-Trifluoro-2-methyl-2-[(3-methylsulfanylcyclohexyl)carbamoylamino]propanoic acid
CID 105879583

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 2783921) is 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is QPOSUQCJZVXRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-18-8-7-10(11(15)16)14-12(17)13-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2783921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).