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

C10H19NO2S — CID 103264045

IUPAC3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid
SMILESCSCCCCNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2S/c1-9(7-10(12)13)8-11-5-3-4-6-14-2/h7,11H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyDNRZJKAVAHYDLL-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.75
Rot. Bonds8

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

3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid (PubChem CID 103264045) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid
PubChem CID103264045
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid
SMILESCSCCCCNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2S/c1-9(7-10(12)13)8-11-5-3-4-6-14-2/h7,11H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyDNRZJKAVAHYDLL-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.75
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-(4-methylsulfanylbutylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid (CID 103264045) is 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid is CSCCCCNCC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid?
The InChIKey is DNRZJKAVAHYDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(7-10(12)13)8-11-5-3-4-6-14-2/h7,11H,3-6,8H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid?
3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylsulfanylbutylamino)but-2-enoic acid is sourced from PubChem (CID 103264045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).