3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C13H21NO3S — CID 43238321

IUPAC3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSCCC(=O)O)C1=CCCCC1
InChIInChI=1S/C13H21NO3S/c1-2-14(11-6-4-3-5-7-11)12(15)10-18-9-8-13(16)17/h6H,2-5,7-10H2,1H3,(H,16,17)
InChIKeyWPMBCUGELZIGHZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.50
Rot. Bonds7

About 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238321) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238321
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSCCC(=O)O)C1=CCCCC1
InChIInChI=1S/C13H21NO3S/c1-2-14(11-6-4-3-5-7-11)12(15)10-18-9-8-13(16)17/h6H,2-5,7-10H2,1H3,(H,16,17)
InChIKeyWPMBCUGELZIGHZ-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238321) is 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSCCC(=O)O)C1=CCCCC1.
What is the InChIKey of 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is WPMBCUGELZIGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-14(11-6-4-3-5-7-11)12(15)10-18-9-8-13(16)17/h6H,2-5,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 271.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).