(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid

C15H21NO3S — CID 115987097

IUPAC(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(CN(C)CCSC)cc1/C=C/C(=O)O
InChIInChI=1S/C15H21NO3S/c1-16(8-9-20-3)11-12-4-6-14(19-2)13(10-12)5-7-15(17)18/h4-7,10H,8-9,11H2,1-3H3,(H,17,18)/b7-5+
InChIKeyMTDVKSAGNBXJPH-FNORWQNLSA-N
MW295.40 g/mol
LogP2.59
Rot. Bonds8

About (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 115987097) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID115987097
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(CN(C)CCSC)cc1/C=C/C(=O)O
InChIInChI=1S/C15H21NO3S/c1-16(8-9-20-3)11-12-4-6-14(19-2)13(10-12)5-7-15(17)18/h4-7,10H,8-9,11H2,1-3H3,(H,17,18)/b7-5+
InChIKeyMTDVKSAGNBXJPH-FNORWQNLSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 115987097) is (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid is COc1ccc(CN(C)CCSC)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is MTDVKSAGNBXJPH-FNORWQNLSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-16(8-9-20-3)11-12-4-6-14(19-2)13(10-12)5-7-15(17)18/h4-7,10H,8-9,11H2,1-3H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115987097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).