methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate

C19H21NO6 — CID 75001961

IUPACmethyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NCC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H21NO6/c1-26-19(25)14(9-13-5-7-16(22)18(24)11-13)20-8-2-3-12-4-6-15(21)17(23)10-12/h2-7,10-11,14,20-24H,8-9H2,1H3
InChIKeyXTAZDMIBNIHBGF-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.90
Rot. Bonds7

About methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate

methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate (PubChem CID 75001961) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
PubChem CID75001961
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namemethyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NCC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H21NO6/c1-26-19(25)14(9-13-5-7-16(22)18(24)11-13)20-8-2-3-12-4-6-15(21)17(23)10-12/h2-7,10-11,14,20-24H,8-9H2,1H3
InChIKeyXTAZDMIBNIHBGF-UHFFFAOYSA-N
XLogP1.90
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 175247547
propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate?
The IUPAC name of methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate (CID 75001961) is methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate?
The canonical SMILES for methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate is COC(=O)C(Cc1ccc(O)c(O)c1)NCC=Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate?
The InChIKey is XTAZDMIBNIHBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-26-19(25)14(9-13-5-7-16(22)18(24)11-13)20-8-2-3-12-4-6-15(21)17(23)10-12/h2-7,10-11,14,20-24H,8-9H2,1H3.
What are the key properties of methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate?
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate has a molecular weight of 359.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate is sourced from PubChem (CID 75001961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).