2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid

C13H22N2O3S — CID 106430544

IUPAC2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid
SMILESC=CCSCCNC(=O)NC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H22N2O3S/c1-2-8-19-9-7-14-12(18)15-13(10-11(16)17)5-3-4-6-13/h2H,1,3-10H2,(H,16,17)(H2,14,15,18)
InChIKeyMOESIZAGODYSDS-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.99
Rot. Bonds8

About 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid

2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid (PubChem CID 106430544) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid
PubChem CID106430544
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid
SMILESC=CCSCCNC(=O)NC1(CC(=O)O)CCCC1
InChIInChI=1S/C13H22N2O3S/c1-2-8-19-9-7-14-12(18)15-13(10-11(16)17)5-3-4-6-13/h2H,1,3-10H2,(H,16,17)(H2,14,15,18)
InChIKeyMOESIZAGODYSDS-UHFFFAOYSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid?
The IUPAC name of 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid (CID 106430544) is 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid is C=CCSCCNC(=O)NC1(CC(=O)O)CCCC1.
What is the InChIKey of 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid?
The InChIKey is MOESIZAGODYSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-8-19-9-7-14-12(18)15-13(10-11(16)17)5-3-4-6-13/h2H,1,3-10H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid?
2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid is sourced from PubChem (CID 106430544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).