2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid

C11H17NO3S — CID 115731474

IUPAC2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CC1C=CCC1
InChIInChI=1S/C11H17NO3S/c13-10(7-9-3-1-2-4-9)12-5-6-16-8-11(14)15/h1,3,9H,2,4-8H2,(H,12,13)(H,14,15)
InChIKeyOJEDDPJXDSXBLR-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.28
Rot. Bonds7

About 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid (PubChem CID 115731474) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid
PubChem CID115731474
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CC1C=CCC1
InChIInChI=1S/C11H17NO3S/c13-10(7-9-3-1-2-4-9)12-5-6-16-8-11(14)15/h1,3,9H,2,4-8H2,(H,12,13)(H,14,15)
InChIKeyOJEDDPJXDSXBLR-UHFFFAOYSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
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-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid (CID 115731474) is 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CC1C=CCC1.
What is the InChIKey of 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is OJEDDPJXDSXBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-10(7-9-3-1-2-4-9)12-5-6-16-8-11(14)15/h1,3,9H,2,4-8H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 243.33 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 115731474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).