2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid

C12H22N2O3S — CID 114121821

IUPAC2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
SMILESCSC1CCCC1NC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-8(11(15)16)6-7-13-12(17)14-9-4-3-5-10(9)18-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGSWUATQQQINYFX-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds6

About 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid

2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid (PubChem CID 114121821) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
PubChem CID114121821
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
SMILESCSC1CCCC1NC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-8(11(15)16)6-7-13-12(17)14-9-4-3-5-10(9)18-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyGSWUATQQQINYFX-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80540743
2-methyl-4-[(2-methylcycloheptyl)carbamoylamino]butanoic acid
CID 80541155
2-methyl-4-[(2-methyloxolan-3-yl)carbamoylamino]butanoic acid
CID 82728122
1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea
CID 96518851
1-(2-hydroxy-2-methylpropyl)-3-[(1S,2R)-2-methylsulfanylcyclopentyl]urea
CID 96565833
1-(2-ethylsulfanylcyclohexyl)-3-(3-hydroxybutyl)urea
CID 111841186
4-[(3-ethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80541030
N-(3-methylbutyl)-2-[(2-methylsulfanylcyclopentyl)amino]acetamide
CID 114121621
(2S)-2-amino-N-(2-methylsulfanylcyclopentyl)propanamide
CID 103797253
4-(cyclobutanecarbonylamino)-2-methylbutanoic acid
CID 80538268
5-(cyclopentylcarbamoylamino)-2-methylpentanoic acid
CID 104682816
4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid
CID 80540831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid (CID 114121821) is 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid is CSC1CCCC1NC(=O)NCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
The InChIKey is GSWUATQQQINYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(11(15)16)6-7-13-12(17)14-9-4-3-5-10(9)18-2/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid?
2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114121821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).