2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid

C8H11NO4S — CID 71200967

IUPAC2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid
SMILESNC(CSC1C=C(O)C(=O)C1)C(=O)O
InChIInChI=1S/C8H11NO4S/c9-5(8(12)13)3-14-4-1-6(10)7(11)2-4/h1,4-5,10H,2-3,9H2,(H,12,13)
InChIKeyHNUCZBADZGTEEF-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.09
Rot. Bonds4

About 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid

2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid (PubChem CID 71200967) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid
PubChem CID71200967
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid
SMILESNC(CSC1C=C(O)C(=O)C1)C(=O)O
InChIInChI=1S/C8H11NO4S/c9-5(8(12)13)3-14-4-1-6(10)7(11)2-4/h1,4-5,10H,2-3,9H2,(H,12,13)
InChIKeyHNUCZBADZGTEEF-UHFFFAOYSA-N
XLogP-0.09
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid (CID 71200967) is 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid is NC(CSC1C=C(O)C(=O)C1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid?
The InChIKey is HNUCZBADZGTEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-5(8(12)13)3-14-4-1-6(10)7(11)2-4/h1,4-5,10H,2-3,9H2,(H,12,13).
What are the key properties of 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid?
2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid has a molecular weight of 217.25 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 71200967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).