3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid

C9H17NO2S — CID 103265446

IUPAC3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid
SMILESCSC(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C9H17NO2S/c1-7(4-9(11)12)5-10-6-8(2)13-3/h4,8,10H,5-6H2,1-3H3,(H,11,12)
InChIKeySEFDETVNOFYPGY-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.36
Rot. Bonds6

About 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid

3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid (PubChem CID 103265446) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid
PubChem CID103265446
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid
SMILESCSC(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C9H17NO2S/c1-7(4-9(11)12)5-10-6-8(2)13-3/h4,8,10H,5-6H2,1-3H3,(H,11,12)
InChIKeySEFDETVNOFYPGY-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid (CID 103265446) is 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid is CSC(C)CNCC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid?
The InChIKey is SEFDETVNOFYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(4-9(11)12)5-10-6-8(2)13-3/h4,8,10H,5-6H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid?
3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfanylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103265446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).