3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid

C22H26N2O7 — CID 10342644

IUPAC3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(NCCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H26N2O7/c1-28-15-12-19(30-3)16(20(13-15)31-4)6-8-21(25)24-14-5-7-18(29-2)17(11-14)23-10-9-22(26)27/h5-8,11-13,23H,9-10H2,1-4H3,(H,24,25)(H,26,27)/b8-6+
InChIKeySNGAVYLZXPRUAS-SOFGYWHQSA-N
MW430.46 g/mol
LogP3.26
Rot. Bonds11

About 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid

3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid (PubChem CID 10342644) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
PubChem CID10342644
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(NCCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H26N2O7/c1-28-15-12-19(30-3)16(20(13-15)31-4)6-8-21(25)24-14-5-7-18(29-2)17(11-14)23-10-9-22(26)27/h5-8,11-13,23H,9-10H2,1-4H3,(H,24,25)(H,26,27)/b8-6+
InChIKeySNGAVYLZXPRUAS-SOFGYWHQSA-N
XLogP3.26
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
3-(5-acetamido-2-methoxyanilino)propanoic acid
CID 54299266
(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 126519388
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 68955710
methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
CID 68957821
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid?
The IUPAC name of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid (CID 10342644) is 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid.
What is the SMILES notation for 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid?
The canonical SMILES for 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(NCCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid?
The InChIKey is SNGAVYLZXPRUAS-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-28-15-12-19(30-3)16(20(13-15)31-4)6-8-21(25)24-14-5-7-18(29-2)17(11-14)23-10-9-22(26)27/h5-8,11-13,23H,9-10H2,1-4H3,(H,24,25)(H,26,27)/b8-6+.
What are the key properties of 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid?
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid has a molecular weight of 430.46 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid is sourced from PubChem (CID 10342644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).