(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 61205924

IUPAC(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCCC1CCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-19-9-7-11(12(16)17)15-13(18)14-8-6-10-4-2-3-5-10/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyGCMHATUIHORKHT-NSHDSACASA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds8

About (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 61205924) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID61205924
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCCC1CCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-19-9-7-11(12(16)17)15-13(18)14-8-6-10-4-2-3-5-10/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyGCMHATUIHORKHT-NSHDSACASA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
(2R)-2-(2-cyclopentylethylcarbamoylamino)-3-hydroxypropanoic acid
CID 80757095
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 63316569
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
(2R)-2-[2-(4-methylcyclohexyl)ethylcarbamoylamino]pentanoic acid
CID 107567070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 61205924) is (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCCC1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is GCMHATUIHORKHT-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19-9-7-11(12(16)17)15-13(18)14-8-6-10-4-2-3-5-10/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61205924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).