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

C9H17NO5S — CID 3810978

IUPAC2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CS(=O)(=O)CC1O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-5(2)8(9(12)13)10-6-3-16(14,15)4-7(6)11/h5-8,10-11H,3-4H2,1-2H3,(H,12,13)
InChIKeyWMPHKXHNUNRGGX-UHFFFAOYSA-N
MW251.30 g/mol
LogP-1.16
Rot. Bonds4

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

2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid (PubChem CID 3810978) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
PubChem CID3810978
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CS(=O)(=O)CC1O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-5(2)8(9(12)13)10-6-3-16(14,15)4-7(6)11/h5-8,10-11H,3-4H2,1-2H3,(H,12,13)
InChIKeyWMPHKXHNUNRGGX-UHFFFAOYSA-N
XLogP-1.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-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)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid (CID 3810978) is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid is CC(C)C(NC1CS(=O)(=O)CC1O)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
The InChIKey is WMPHKXHNUNRGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-5(2)8(9(12)13)10-6-3-16(14,15)4-7(6)11/h5-8,10-11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid has a molecular weight of 251.30 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 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)amino]-3-methylbutanoic acid is sourced from PubChem (CID 3810978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).