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

C9H17NO2S — CID 103251990

IUPAC(Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
SMILESCSCCCNC/C=C(/C)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-8(9(11)12)4-6-10-5-3-7-13-2/h4,10H,3,5-7H2,1-2H3,(H,11,12)/b8-4-
InChIKeyWELYUZRMRCCHJL-YWEYNIOJSA-N
MW203.31 g/mol
LogP1.36
Rot. Bonds7

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

(Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid (PubChem CID 103251990) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
PubChem CID103251990
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid
SMILESCSCCCNC/C=C(/C)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-8(9(11)12)4-6-10-5-3-7-13-2/h4,10H,3,5-7H2,1-2H3,(H,11,12)/b8-4-
InChIKeyWELYUZRMRCCHJL-YWEYNIOJSA-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 (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid (CID 103251990) is (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid is CSCCCNC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
The InChIKey is WELYUZRMRCCHJL-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(9(11)12)4-6-10-5-3-7-13-2/h4,10H,3,5-7H2,1-2H3,(H,11,12)/b8-4-.
What are the key properties of (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid?
(Z)-2-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 (Z)-2-methyl-4-(3-methylsulfanylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103251990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).