3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid

C10H19NO2S — CID 103251051

IUPAC3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid
SMILESCSCC(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2S/c1-8(4-10(12)13)5-11-6-9(2)7-14-3/h4,9,11H,5-7H2,1-3H3,(H,12,13)
InChIKeyJNPVDHKDIWXNID-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.61
Rot. Bonds7

About 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid

3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid (PubChem CID 103251051) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid
PubChem CID103251051
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid
SMILESCSCC(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2S/c1-8(4-10(12)13)5-11-6-9(2)7-14-3/h4,9,11H,5-7H2,1-3H3,(H,12,13)
InChIKeyJNPVDHKDIWXNID-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.61
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-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid (CID 103251051) is 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid is CSCC(C)CNCC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid?
The InChIKey is JNPVDHKDIWXNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(4-10(12)13)5-11-6-9(2)7-14-3/h4,9,11H,5-7H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid?
3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 103251051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).