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

C12H19NO3S — CID 43238314

IUPAC2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC(C)C(=O)O)C1=CCCC1
InChIInChI=1S/C12H19NO3S/c1-3-13(10-6-4-5-7-10)11(14)8-17-9(2)12(15)16/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyLUUJKTZCYPDTPV-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.11
Rot. Bonds6

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

2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238314) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238314
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(C(=O)CSC(C)C(=O)O)C1=CCCC1
InChIInChI=1S/C12H19NO3S/c1-3-13(10-6-4-5-7-10)11(14)8-17-9(2)12(15)16/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyLUUJKTZCYPDTPV-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238314) is 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CCN(C(=O)CSC(C)C(=O)O)C1=CCCC1.
What is the InChIKey of 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is LUUJKTZCYPDTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-13(10-6-4-5-7-10)11(14)8-17-9(2)12(15)16/h6,9H,3-5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 257.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).