2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid

C20H17NO7 — CID 137462354

IUPAC2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C(=O)O
InChIInChI=1S/C20H17NO7/c1-10(20(26)27)21-18(25)7-4-11-2-6-15(23)19-13(11)9-17(28-19)12-3-5-14(22)16(24)8-12/h2-10,22-24H,1H3,(H,21,25)(H,26,27)/b7-4+
InChIKeyPLOXCJNRUKJVPD-QPJJXVBHSA-N
MW383.36 g/mol
LogP2.82
Rot. Bonds5

About 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid

2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid (PubChem CID 137462354) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid
PubChem CID137462354
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C(=O)O
InChIInChI=1S/C20H17NO7/c1-10(20(26)27)21-18(25)7-4-11-2-6-15(23)19-13(11)9-17(28-19)12-3-5-14(22)16(24)8-12/h2-10,22-24H,1H3,(H,21,25)(H,26,27)/b7-4+
InChIKeyPLOXCJNRUKJVPD-QPJJXVBHSA-N
XLogP2.82
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid
CID 85133477
(E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid
CID 160958952
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate
CID 130301154
2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 137477237
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 22034667
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid (CID 137462354) is 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C(=O)O.
What is the InChIKey of 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is PLOXCJNRUKJVPD-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H17NO7/c1-10(20(26)27)21-18(25)7-4-11-2-6-15(23)19-13(11)9-17(28-19)12-3-5-14(22)16(24)8-12/h2-10,22-24H,1H3,(H,21,25)(H,26,27)/b7-4+.
What are the key properties of 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid?
2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 383.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 137462354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).