2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C19H19NO6 — CID 126506257

IUPAC2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1cc(/C=C/C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIInChI=1S/C19H19NO6/c1-26-17-11-13(4-8-16(17)22)5-9-18(23)20-15(19(24)25)10-12-2-6-14(21)7-3-12/h2-9,11,15,21-22H,10H2,1H3,(H,20,23)(H,24,25)/b9-5+
InChIKeyRWAXPZCUFIKMTQ-WEVVVXLNSA-N
MW357.36 g/mol
LogP1.93
Rot. Bonds7

About 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 126506257) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID126506257
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1cc(/C=C/C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIInChI=1S/C19H19NO6/c1-26-17-11-13(4-8-16(17)22)5-9-18(23)20-15(19(24)25)10-12-2-6-14(21)7-3-12/h2-9,11,15,21-22H,10H2,1H3,(H,20,23)(H,24,25)/b9-5+
InChIKeyRWAXPZCUFIKMTQ-WEVVVXLNSA-N
XLogP1.93
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 126506257) is 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is COc1cc(/C=C/C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O.
What is the InChIKey of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is RWAXPZCUFIKMTQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H19NO6/c1-26-17-11-13(4-8-16(17)22)5-9-18(23)20-15(19(24)25)10-12-2-6-14(21)7-3-12/h2-9,11,15,21-22H,10H2,1H3,(H,20,23)(H,24,25)/b9-5+.
What are the key properties of 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 126506257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).