propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate

C21H23NO7 — CID 72644303

IUPACpropyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
SMILESCCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H23NO7/c1-2-9-29-21(28)15(10-14-4-7-17(24)19(26)12-14)22-20(27)8-5-13-3-6-16(23)18(25)11-13/h3-8,11-12,15,23-26H,2,9-10H2,1H3,(H,22,27)
InChIKeyVBSCVGZBQUDRKI-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.20
Rot. Bonds8

About propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate

propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 72644303) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namepropyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
PubChem CID72644303
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Namepropyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
SMILESCCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H23NO7/c1-2-9-29-21(28)15(10-14-4-7-17(24)19(26)12-14)22-20(27)8-5-13-3-6-16(23)18(25)11-13/h3-8,11-12,15,23-26H,2,9-10H2,1H3,(H,22,27)
InChIKeyVBSCVGZBQUDRKI-UHFFFAOYSA-N
XLogP2.20
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.20
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
CID 136623093
[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
CID 174474730
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
CID 10193179
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
CID 135486064
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate (CID 72644303) is propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate is CCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is VBSCVGZBQUDRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-2-9-29-21(28)15(10-14-4-7-17(24)19(26)12-14)22-20(27)8-5-13-3-6-16(23)18(25)11-13/h3-8,11-12,15,23-26H,2,9-10H2,1H3,(H,22,27).
What are the key properties of propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate?
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 401.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 72644303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).