3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid

C9H17NO3S — CID 103264095

IUPAC3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CS(C)=O
InChIInChI=1S/C9H17NO3S/c1-7(4-9(11)12)5-10-8(2)6-14(3)13/h4,8,10H,5-6H2,1-3H3,(H,11,12)
InChIKeyGUCBQZSAELQIHT-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.37
Rot. Bonds6

About 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid

3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid (PubChem CID 103264095) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid
PubChem CID103264095
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)CS(C)=O
InChIInChI=1S/C9H17NO3S/c1-7(4-9(11)12)5-10-8(2)6-14(3)13/h4,8,10H,5-6H2,1-3H3,(H,11,12)
InChIKeyGUCBQZSAELQIHT-UHFFFAOYSA-N
XLogP0.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic 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 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid (CID 103264095) is 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid is CC(=CC(=O)O)CNC(C)CS(C)=O.
What is the InChIKey of 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid?
The InChIKey is GUCBQZSAELQIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(4-9(11)12)5-10-8(2)6-14(3)13/h4,8,10H,5-6H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid?
3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-methylsulfinylpropan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103264095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).