(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 104910190

IUPAC(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-13(7-4-3-5-8-13)15-12(18)14-10(11(16)17)6-9-19-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m1/s1
InChIKeyCQJDRNQBUMGPAJ-SNVBAGLBSA-N
MW288.41 g/mol
LogP2.21
Rot. Bonds6

About (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910190) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910190
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-13(7-4-3-5-8-13)15-12(18)14-10(11(16)17)6-9-19-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m1/s1
InChIKeyCQJDRNQBUMGPAJ-SNVBAGLBSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910180
(2R)-3-hydroxy-2-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 80757359
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]hexanedioic acid
CID 107839454
5-methoxy-2-[(1-methylcyclohexyl)carbamoylamino]pentanoic acid
CID 81085133
(2R)-5-methoxy-2-[(1-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 107828105
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491249
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910190) is (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NC1(C)CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is CQJDRNQBUMGPAJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-13(7-4-3-5-8-13)15-12(18)14-10(11(16)17)6-9-19-2/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).