(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid

C13H23N2O4S+ — CID 22871876

IUPAC(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
SMILESCCCCCC[N+]1(SC[C@H](N)C(=O)O)C(=O)CCC1=O
InChIInChI=1S/C13H22N2O4S/c1-2-3-4-5-8-15(11(16)6-7-12(15)17)20-9-10(14)13(18)19/h10H,2-9,14H2,1H3/p+1/t10-/m0/s1
InChIKeyUMZVKBHUVVSWRL-JTQLQIEISA-O
MW303.40 g/mol
LogP1.29
Rot. Bonds9

About (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid

(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid (PubChem CID 22871876) has the molecular formula C13H23N2O4S+ and a molecular weight of 303.40 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
PubChem CID22871876
Molecular FormulaC13H23N2O4S+
Molecular Weight303.40 g/mol
Exact Mass303.14
IUPAC Name(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid
SMILESCCCCCC[N+]1(SC[C@H](N)C(=O)O)C(=O)CCC1=O
InChIInChI=1S/C13H22N2O4S/c1-2-3-4-5-8-15(11(16)6-7-12(15)17)20-9-10(14)13(18)19/h10H,2-9,14H2,1H3/p+1/t10-/m0/s1
InChIKeyUMZVKBHUVVSWRL-JTQLQIEISA-O
XLogP1.29
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid (CID 22871876) is (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid is CCCCCC[N+]1(SC[C@H](N)C(=O)O)C(=O)CCC1=O.
What is the InChIKey of (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
The InChIKey is UMZVKBHUVVSWRL-JTQLQIEISA-O. The full InChI is InChI=1S/C13H22N2O4S/c1-2-3-4-5-8-15(11(16)6-7-12(15)17)20-9-10(14)13(18)19/h10H,2-9,14H2,1H3/p+1/t10-/m0/s1.
What are the key properties of (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid has a molecular weight of 303.40 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-hexyl-2,5-dioxopyrrolidin-1-ium-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 22871876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).