3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid

C18H17NO5 — CID 174832653

IUPAC3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
SMILESO=C(C=Cc1ccccc1O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H17NO5/c20-14-8-5-12(6-9-14)11-15(18(23)24)19-17(22)10-7-13-3-1-2-4-16(13)21/h1-10,15,20-21H,11H2,(H,19,22)(H,23,24)
InChIKeyTZQCXHGQQALUQJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.92
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid

3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid (PubChem CID 174832653) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
PubChem CID174832653
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
SMILESO=C(C=Cc1ccccc1O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H17NO5/c20-14-8-5-12(6-9-14)11-15(18(23)24)19-17(22)10-7-13-3-1-2-4-16(13)21/h1-10,15,20-21H,11H2,(H,19,22)(H,23,24)
InChIKeyTZQCXHGQQALUQJ-UHFFFAOYSA-N
XLogP1.92
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
CID 71418043
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid (CID 174832653) is 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid is O=C(C=Cc1ccccc1O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid?
The InChIKey is TZQCXHGQQALUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-14-8-5-12(6-9-14)11-15(18(23)24)19-17(22)10-7-13-3-1-2-4-16(13)21/h1-10,15,20-21H,11H2,(H,19,22)(H,23,24).
What are the key properties of 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid?
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 174832653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).