3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid

C14H17NO4S — CID 77021721

IUPAC3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1NC(=O)CCSC
InChIInChI=1S/C14H17NO4S/c1-19-12-5-3-10(4-6-14(17)18)9-11(12)15-13(16)7-8-20-2/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRXPBAUCIAWHIEC-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.48
Rot. Bonds7

About 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid

3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 77021721) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID77021721
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1NC(=O)CCSC
InChIInChI=1S/C14H17NO4S/c1-19-12-5-3-10(4-6-14(17)18)9-11(12)15-13(16)7-8-20-2/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRXPBAUCIAWHIEC-UHFFFAOYSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156536
(E)-3-[4-bromo-3-[3-(2-methoxyphenyl)propanoylamino]phenyl]prop-2-enoic acid
CID 135304586
(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
CID 91688642
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 171132355
N-(5-amino-2-methoxyphenyl)-4-[methyl(2-methylsulfanylethyl)amino]butanamide
CID 115985299
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid (CID 77021721) is 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1NC(=O)CCSC.
What is the InChIKey of 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is RXPBAUCIAWHIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-12-5-3-10(4-6-14(17)18)9-11(12)15-13(16)7-8-20-2/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77021721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).