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

C18H17NO5 — CID 15825666

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+/t16-/m0/s1
InChIKeyLEEDEKWKJVUWGA-YKXBDCQTSA-N
MW327.34 g/mol
LogP1.92
Rot. Bonds6

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

(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 15825666) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID15825666
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+/t16-/m0/s1
InChIKeyLEEDEKWKJVUWGA-YKXBDCQTSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 15825666) is (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid is O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is LEEDEKWKJVUWGA-YKXBDCQTSA-N. The full InChI is InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+/t16-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]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 (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 15825666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).