1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid

C13H24N2O3S — CID 112662839

IUPAC1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H24N2O3S/c1-4-10(9-19-3)15(2)12(18)14-13(11(16)17)7-5-6-8-13/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyPTBKSFBMEYBQCB-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.17
Rot. Bonds6

About 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid

1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 112662839) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID112662839
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H24N2O3S/c1-4-10(9-19-3)15(2)12(18)14-13(11(16)17)7-5-6-8-13/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyPTBKSFBMEYBQCB-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-((Ethylcarbamoyl)amino)cyclopentane-1-carboxylic acid
CID 16790939
1-[2-(Trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 103996284
1-[(3-Thiazolidinylcarbonyl)amino]cyclohexanecarboxylic acid
CID 57672941
1-[(2-Amino-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 244876
2-(2-Ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 5237376
1-[(Butylcarbamoyl)amino]cyclopentane-1-carboxylic acid
CID 16787062
1-(Propylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 16789416
1-(Propan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 16791573
N-[(2-ethylhexyl)carbamoyl]-L-methionine
CID 17575159
1-[(Pentylcarbamoyl)amino]cyclopentane-1-carboxylic acid
CID 20118945
1-(Hexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 29006531
(2S)-2-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 40511905

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid (CID 112662839) is 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid is CCC(CSC)N(C)C(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is PTBKSFBMEYBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-10(9-19-3)15(2)12(18)14-13(11(16)17)7-5-6-8-13/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 112662839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).