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

C12H19NO3S — CID 43238322

IUPAC3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSCCC(=O)O)C1=CCCC1
InChIInChI=1S/C12H19NO3S/c1-2-13(10-5-3-4-6-10)11(14)9-17-8-7-12(15)16/h5H,2-4,6-9H2,1H3,(H,15,16)
InChIKeyLIDKCFQIGWEPQH-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.11
Rot. Bonds7

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

3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238322) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238322
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSCCC(=O)O)C1=CCCC1
InChIInChI=1S/C12H19NO3S/c1-2-13(10-5-3-4-6-10)11(14)9-17-8-7-12(15)16/h5H,2-4,6-9H2,1H3,(H,15,16)
InChIKeyLIDKCFQIGWEPQH-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.11
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-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238322) is 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSCCC(=O)O)C1=CCCC1.
What is the InChIKey of 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is LIDKCFQIGWEPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-13(10-5-3-4-6-10)11(14)9-17-8-7-12(15)16/h5H,2-4,6-9H2,1H3,(H,15,16).
What are the key properties of 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).