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

C21H23NO7 — CID 174474730

IUPAC[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
SMILESCCC(=O)OC[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H23NO7/c1-2-21(28)29-12-15(9-14-4-7-17(24)19(26)11-14)22-20(27)8-5-13-3-6-16(23)18(25)10-13/h3-8,10-11,15,23-26H,2,9,12H2,1H3,(H,22,27)/t15-/m1/s1
InChIKeyZPCVFSIHJHLJGS-OAHLLOKOSA-N
MW401.42 g/mol
LogP2.20
Rot. Bonds8

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

[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate (PubChem CID 174474730) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate.

Molecular Properties

Compound Name[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
PubChem CID174474730
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
SMILESCCC(=O)OC[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H23NO7/c1-2-21(28)29-12-15(9-14-4-7-17(24)19(26)11-14)22-20(27)8-5-13-3-6-16(23)18(25)10-13/h3-8,10-11,15,23-26H,2,9,12H2,1H3,(H,22,27)/t15-/m1/s1
InChIKeyZPCVFSIHJHLJGS-OAHLLOKOSA-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
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
CID 10193179
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
CID 136623093
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
CID 135486064

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate?
The IUPAC name of [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate (CID 174474730) is [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate.
What is the SMILES notation for [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate?
The canonical SMILES for [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate is CCC(=O)OC[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate?
The InChIKey is ZPCVFSIHJHLJGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23NO7/c1-2-21(28)29-12-15(9-14-4-7-17(24)19(26)11-14)22-20(27)8-5-13-3-6-16(23)18(25)10-13/h3-8,10-11,15,23-26H,2,9,12H2,1H3,(H,22,27)/t15-/m1/s1.
What are the key properties of [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate?
[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] 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 [(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate is sourced from PubChem (CID 174474730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).