propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate

C21H23NO6S — CID 136623093

IUPACpropan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
SMILESCC(C)OC(=O)C(Cc1ccc(O)c(O)c1)NC(=S)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H23NO6S/c1-12(2)28-21(27)15(9-14-4-7-17(24)19(26)11-14)22-20(29)8-5-13-3-6-16(23)18(25)10-13/h3-8,10-12,15,23-26H,9H2,1-2H3,(H,22,29)
InChIKeyOMLSQQUIXDRSSO-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.00
Rot. Bonds7

About propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate

propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate (PubChem CID 136623093) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
PubChem CID136623093
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namepropan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
SMILESCC(C)OC(=O)C(Cc1ccc(O)c(O)c1)NC(=S)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H23NO6S/c1-12(2)28-21(27)15(9-14-4-7-17(24)19(26)11-14)22-20(29)8-5-13-3-6-16(23)18(25)10-13/h3-8,10-12,15,23-26H,9H2,1-2H3,(H,22,29)
InChIKeyOMLSQQUIXDRSSO-UHFFFAOYSA-N
XLogP3.00
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.00
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'}, {'alert_name': 'Thiocarbonyl_group', '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
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
CID 135486064
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 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
[(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propyl] propanoate
CID 174474730
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate?
The IUPAC name of propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate (CID 136623093) is propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate?
The canonical SMILES for propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate is CC(C)OC(=O)C(Cc1ccc(O)c(O)c1)NC(=S)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate?
The InChIKey is OMLSQQUIXDRSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-12(2)28-21(27)15(9-14-4-7-17(24)19(26)11-14)22-20(29)8-5-13-3-6-16(23)18(25)10-13/h3-8,10-12,15,23-26H,9H2,1-2H3,(H,22,29).
What are the key properties of propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate?
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate has a molecular weight of 417.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate is sourced from PubChem (CID 136623093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).