1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid

C10H18N2O3S — CID 63957917

IUPAC1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCSCCNC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C10H18N2O3S/c1-16-7-6-11-9(15)12-10(8(13)14)4-2-3-5-10/h2-7H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyYHFSHRHRGCJDKO-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.05
Rot. Bonds5

About 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid

1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 63957917) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID63957917
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCSCCNC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C10H18N2O3S/c1-16-7-6-11-9(15)12-10(8(13)14)4-2-3-5-10/h2-7H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyYHFSHRHRGCJDKO-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 63957917) is 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid is CSCCNC(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is YHFSHRHRGCJDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16-7-6-11-9(15)12-10(8(13)14)4-2-3-5-10/h2-7H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid?
1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 63957917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).