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

C18H17NO6 — CID 14352555

IUPAC2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+
InChIKeyJRXLVUMFJASLDR-XBXARRHUSA-N
MW343.34 g/mol
LogP1.63
Rot. Bonds6

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

2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 14352555) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID14352555
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+
InChIKeyJRXLVUMFJASLDR-XBXARRHUSA-N
XLogP1.63
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 14352555) is 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JRXLVUMFJASLDR-XBXARRHUSA-N. The full InChI is InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+.
What are the key properties of 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 14352555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).