(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid

C27H23NO7 — CID 163006294

IUPAC(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc1
InChIInChI=1S/C27H23NO7/c1-33-19-9-7-18(8-10-19)14-24-26(30)21-12-11-20(15-23(21)35-24)34-16-25(29)28-22(27(31)32)13-17-5-3-2-4-6-17/h2-12,14-15,22H,13,16H2,1H3,(H,28,29)(H,31,32)/t22-/m1/s1
InChIKeyNCQYQQCGSLKVKP-JOCHJYFZSA-N
MW473.48 g/mol
LogP3.50
Rot. Bonds9

About (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 163006294) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid
PubChem CID163006294
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Name(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc1
InChIInChI=1S/C27H23NO7/c1-33-19-9-7-18(8-10-19)14-24-26(30)21-12-11-20(15-23(21)35-24)34-16-25(29)28-22(27(31)32)13-17-5-3-2-4-6-17/h2-12,14-15,22H,13,16H2,1H3,(H,28,29)(H,31,32)/t22-/m1/s1
InChIKeyNCQYQQCGSLKVKP-JOCHJYFZSA-N
XLogP3.50
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 40825365
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 71964375
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
(2R,3S)-3-hydroxy-2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 163062180
(2S,3S)-2-[[2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 40825985
2-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 4902787
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758
(2S)-4-amino-2-[[2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
CID 71965238
2-[[2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 73256357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid (CID 163006294) is (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid is COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc1.
What is the InChIKey of (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is NCQYQQCGSLKVKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H23NO7/c1-33-19-9-7-18(8-10-19)14-24-26(30)21-12-11-20(15-23(21)35-24)34-16-25(29)28-22(27(31)32)13-17-5-3-2-4-6-17/h2-12,14-15,22H,13,16H2,1H3,(H,28,29)(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 473.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163006294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).