3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid

C21H23N3O3S — CID 164531519

IUPAC3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid
SMILESCCCC(c1ccc(CCC(=O)O)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1
InChIInChI=1S/C21H23N3O3S/c1-3-4-18(16-8-5-15(6-9-16)7-10-20(25)26)24(2)21(27)17(14-22)13-19-23-11-12-28-19/h5-6,8-9,11-13,18H,3-4,7,10H2,1-2H3,(H,25,26)/b17-13+
InChIKeyMDHUXSPMYNYERD-GHRIWEEISA-N
MW397.50 g/mol
LogP4.07
Rot. Bonds9

About 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid

3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid (PubChem CID 164531519) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid
PubChem CID164531519
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid
SMILESCCCC(c1ccc(CCC(=O)O)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1
InChIInChI=1S/C21H23N3O3S/c1-3-4-18(16-8-5-15(6-9-16)7-10-20(25)26)24(2)21(27)17(14-22)13-19-23-11-12-28-19/h5-6,8-9,11-13,18H,3-4,7,10H2,1-2H3,(H,25,26)/b17-13+
InChIKeyMDHUXSPMYNYERD-GHRIWEEISA-N
XLogP4.07
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid (CID 164531519) is 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid is CCCC(c1ccc(CCC(=O)O)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1.
What is the InChIKey of 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid?
The InChIKey is MDHUXSPMYNYERD-GHRIWEEISA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-4-18(16-8-5-15(6-9-16)7-10-20(25)26)24(2)21(27)17(14-22)13-19-23-11-12-28-19/h5-6,8-9,11-13,18H,3-4,7,10H2,1-2H3,(H,25,26)/b17-13+.
What are the key properties of 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid?
3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid is sourced from PubChem (CID 164531519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).