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

C11H17NO3S — CID 43244922

IUPAC3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSCCC(=O)O)C1=CCCC1
InChIInChI=1S/C11H17NO3S/c1-12(9-4-2-3-5-9)10(13)8-16-7-6-11(14)15/h4H,2-3,5-8H2,1H3,(H,14,15)
InChIKeyRCGAUEQUDYUNFT-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.72
Rot. Bonds6

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

3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43244922) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43244922
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSCCC(=O)O)C1=CCCC1
InChIInChI=1S/C11H17NO3S/c1-12(9-4-2-3-5-9)10(13)8-16-7-6-11(14)15/h4H,2-3,5-8H2,1H3,(H,14,15)
InChIKeyRCGAUEQUDYUNFT-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.72
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(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43244922) is 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CN(C(=O)CSCCC(=O)O)C1=CCCC1.
What is the InChIKey of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is RCGAUEQUDYUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-12(9-4-2-3-5-9)10(13)8-16-7-6-11(14)15/h4H,2-3,5-8H2,1H3,(H,14,15).
What are the key properties of 3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 243.33 g/mol, XLogP of 1.72, 6 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(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43244922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).