1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid

C12H22N2O3S — CID 63957532

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-2)7-13-11(17)14-12(10(15)16)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyJAMMNEXFFTYJSH-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds6

About 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 63957532) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID63957532
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-2)7-13-11(17)14-12(10(15)16)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyJAMMNEXFFTYJSH-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 63957532) is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid is CSCC(C)CNC(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is JAMMNEXFFTYJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(8-18-2)7-13-11(17)14-12(10(15)16)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic 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 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 63957532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).