2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride

C22H26ClNO8 — CID 5467055

IUPAC2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(N)C(=O)O.Cl
InChIInChI=1S/C22H25NO8.ClH/c1-27-16-8-7-13(9-17(16)31-20(24)12-15(23)22(25)26)5-6-14-10-18(28-2)21(30-4)19(11-14)29-3;/h5-11,15H,12,23H2,1-4H3,(H,25,26);1H/b6-5-;
InChIKeyVJKRVUFIERGGGG-YSMBQZINSA-N
MW467.90 g/mol
LogP3.02
Rot. Bonds10

About 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride

2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride (PubChem CID 5467055) has the molecular formula C22H26ClNO8 and a molecular weight of 467.90 g/mol. Its IUPAC name is 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
PubChem CID5467055
Molecular FormulaC22H26ClNO8
Molecular Weight467.90 g/mol
Exact Mass467.13
IUPAC Name2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(N)C(=O)O.Cl
InChIInChI=1S/C22H25NO8.ClH/c1-27-16-8-7-13(9-17(16)31-20(24)12-15(23)22(25)26)5-6-14-10-18(28-2)21(30-4)19(11-14)29-3;/h5-11,15H,12,23H2,1-4H3,(H,25,26);1H/b6-5-;
InChIKeyVJKRVUFIERGGGG-YSMBQZINSA-N
XLogP3.02
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-2-oxoethoxy]acetate
CID 20742908
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 77450683
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CID 69301542
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CID 174464881
(2S)-3-hydroxy-2-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propanamide
CID 10203538
(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid
CID 175481033
2-amino-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521879
2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]acetamide
CID 68521859

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride (CID 5467055) is 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride?
The InChIKey is VJKRVUFIERGGGG-YSMBQZINSA-N. The full InChI is InChI=1S/C22H25NO8.ClH/c1-27-16-8-7-13(9-17(16)31-20(24)12-15(23)22(25)26)5-6-14-10-18(28-2)21(30-4)19(11-14)29-3;/h5-11,15H,12,23H2,1-4H3,(H,25,26);1H/b6-5-;.
What are the key properties of 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride?
2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride has a molecular weight of 467.90 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 5467055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).