3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid

C17H21NO2S2 — CID 118729897

IUPAC3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid
SMILESCc1ccsc1C(=CCCNCCC(=O)O)c1sccc1C
InChIInChI=1S/C17H21NO2S2/c1-12-6-10-21-16(12)14(17-13(2)7-11-22-17)4-3-8-18-9-5-15(19)20/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyHASIMNOXCJYBNO-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.31
Rot. Bonds8

About 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid

3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid (PubChem CID 118729897) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid
PubChem CID118729897
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid
SMILESCc1ccsc1C(=CCCNCCC(=O)O)c1sccc1C
InChIInChI=1S/C17H21NO2S2/c1-12-6-10-21-16(12)14(17-13(2)7-11-22-17)4-3-8-18-9-5-15(19)20/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyHASIMNOXCJYBNO-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid?
The IUPAC name of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid (CID 118729897) is 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid.
What is the SMILES notation for 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid?
The canonical SMILES for 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid is Cc1ccsc1C(=CCCNCCC(=O)O)c1sccc1C.
What is the InChIKey of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid?
The InChIKey is HASIMNOXCJYBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-12-6-10-21-16(12)14(17-13(2)7-11-22-17)4-3-8-18-9-5-15(19)20/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid?
3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid has a molecular weight of 335.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(3-methylthiophen-2-yl)but-3-enylamino]propanoic acid is sourced from PubChem (CID 118729897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).