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

C9H17NO2S — CID 103252006

IUPAC3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
SMILESCSCCCNCC(C)=CC(=O)O
InChIInChI=1S/C9H17NO2S/c1-8(6-9(11)12)7-10-4-3-5-13-2/h6,10H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyXRADSCJHPRAXKU-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.36
Rot. Bonds7

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

3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid (PubChem CID 103252006) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
PubChem CID103252006
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
SMILESCSCCCNCC(C)=CC(=O)O
InChIInChI=1S/C9H17NO2S/c1-8(6-9(11)12)7-10-4-3-5-13-2/h6,10H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyXRADSCJHPRAXKU-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid (CID 103252006) is 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid is CSCCCNCC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
The InChIKey is XRADSCJHPRAXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(6-9(11)12)7-10-4-3-5-13-2/h6,10H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103252006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).