tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate

C23H27NO7 — CID 72644295

IUPACtert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate
SMILESCN(C(=O)C=Cc1ccc(O)c(O)c1)C(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(30)16(11-15-6-9-18(26)20(28)13-15)24(4)21(29)10-7-14-5-8-17(25)19(27)12-14/h5-10,12-13,16,25-28H,11H2,1-4H3
InChIKeyQUALJFRHYHBMAE-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate

tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate (PubChem CID 72644295) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate
PubChem CID72644295
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Nametert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate
SMILESCN(C(=O)C=Cc1ccc(O)c(O)c1)C(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(30)16(11-15-6-9-18(26)20(28)13-15)24(4)21(29)10-7-14-5-8-17(25)19(27)12-14/h5-10,12-13,16,25-28H,11H2,1-4H3
InChIKeyQUALJFRHYHBMAE-UHFFFAOYSA-N
XLogP2.93
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.93
H-Bond Donors ≤ 54
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

(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide
CID 10215751
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate?
The IUPAC name of tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate (CID 72644295) is tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate is CN(C(=O)C=Cc1ccc(O)c(O)c1)C(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate?
The InChIKey is QUALJFRHYHBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-23(2,3)31-22(30)16(11-15-6-9-18(26)20(28)13-15)24(4)21(29)10-7-14-5-8-17(25)19(27)12-14/h5-10,12-13,16,25-28H,11H2,1-4H3.
What are the key properties of tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate?
tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate has a molecular weight of 429.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate is sourced from PubChem (CID 72644295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).