2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid

C23H27NO8 — CID 87270117

IUPAC2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(CC(C)(O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C23H27NO8/c1-23(28,22(26)27)13-14-10-15(6-8-18(14)30-3)24-21(25)9-7-17-19(31-4)11-16(29-2)12-20(17)32-5/h6-12,28H,13H2,1-5H3,(H,24,25)(H,26,27)/b9-7+
InChIKeyZORITIQKOCIAQM-VQHVLOKHSA-N
MW445.47 g/mol
LogP2.75
Rot. Bonds10

About 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid

2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 87270117) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID87270117
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(CC(C)(O)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C23H27NO8/c1-23(28,22(26)27)13-14-10-15(6-8-18(14)30-3)24-21(25)9-7-17-19(31-4)11-16(29-2)12-20(17)32-5/h6-12,28H,13H2,1-5H3,(H,24,25)(H,26,27)/b9-7+
InChIKeyZORITIQKOCIAQM-VQHVLOKHSA-N
XLogP2.75
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.75
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

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
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
CID 10342644
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid (CID 87270117) is 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid is COc1cc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(CC(C)(O)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is ZORITIQKOCIAQM-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H27NO8/c1-23(28,22(26)27)13-14-10-15(6-8-18(14)30-3)24-21(25)9-7-17-19(31-4)11-16(29-2)12-20(17)32-5/h6-12,28H,13H2,1-5H3,(H,24,25)(H,26,27)/b9-7+.
What are the key properties of 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid?
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 445.47 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 87270117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).