2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid

C10H19NO5S — CID 18801611

IUPAC2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H19NO5S/c1-6(2)9(10(13)14)11(3)7-4-17(15,16)5-8(7)12/h6-9,12H,4-5H2,1-3H3,(H,13,14)
InChIKeyODFCXXYCDYQVJZ-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.81
Rot. Bonds4

About 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid

2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid (PubChem CID 18801611) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid
PubChem CID18801611
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H19NO5S/c1-6(2)9(10(13)14)11(3)7-4-17(15,16)5-8(7)12/h6-9,12H,4-5H2,1-3H3,(H,13,14)
InChIKeyODFCXXYCDYQVJZ-UHFFFAOYSA-N
XLogP-0.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid (CID 18801611) is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(C)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid?
The InChIKey is ODFCXXYCDYQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-6(2)9(10(13)14)11(3)7-4-17(15,16)5-8(7)12/h6-9,12H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid?
2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid has a molecular weight of 265.33 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18801611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).