(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid

C14H26N2O3S — CID 104909955

IUPAC(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCCC1CCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
InChIKeyVSKKOZPOEPKHAA-GFCCVEGCSA-N
MW302.44 g/mol
LogP2.46
Rot. Bonds8

About (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104909955) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID104909955
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCCC1CCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
InChIKeyVSKKOZPOEPKHAA-GFCCVEGCSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
(2R)-2-(2-cyclopentylethylcarbamoylamino)-3-hydroxypropanoic acid
CID 80757095
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 63316569
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 104909955) is (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCCC1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is VSKKOZPOEPKHAA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1.
What are the key properties of (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).