2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid

C15H18N2O4S — CID 3146054

IUPAC2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SC1CC(=O)N(c2ccccc2)C1=O)C(N)C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-15(2,12(16)14(20)21)22-10-8-11(18)17(13(10)19)9-6-4-3-5-7-9/h3-7,10,12H,8,16H2,1-2H3,(H,20,21)
InChIKeyFXNGREPNYOKNAY-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.24
Rot. Bonds5

About 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid

2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 3146054) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
PubChem CID3146054
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SC1CC(=O)N(c2ccccc2)C1=O)C(N)C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-15(2,12(16)14(20)21)22-10-8-11(18)17(13(10)19)9-6-4-3-5-7-9/h3-7,10,12H,8,16H2,1-2H3,(H,20,21)
InChIKeyFXNGREPNYOKNAY-UHFFFAOYSA-N
XLogP1.24
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid (CID 3146054) is 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is CC(C)(SC1CC(=O)N(c2ccccc2)C1=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is FXNGREPNYOKNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(2,12(16)14(20)21)22-10-8-11(18)17(13(10)19)9-6-4-3-5-7-9/h3-7,10,12H,8,16H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid?
2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 3146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).