(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid

C27H23NO8 — CID 71964375

IUPAC(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)cc1OC
InChIInChI=1S/C27H23NO8/c1-33-20-11-8-16(12-22(20)34-2)13-23-26(30)19-10-9-18(14-21(19)36-23)35-15-24(29)28-25(27(31)32)17-6-4-3-5-7-17/h3-14,25H,15H2,1-2H3,(H,28,29)(H,31,32)/t25-/m1/s1
InChIKeyUBUVGIQHEXDTPS-RUZDIDTESA-N
MW489.48 g/mol
LogP3.64
Rot. Bonds9

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

(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid (PubChem CID 71964375) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
PubChem CID71964375
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)cc1OC
InChIInChI=1S/C27H23NO8/c1-33-20-11-8-16(12-22(20)34-2)13-23-26(30)19-10-9-18(14-21(19)36-23)35-15-24(29)28-25(27(31)32)17-6-4-3-5-7-17/h3-14,25H,15H2,1-2H3,(H,28,29)(H,31,32)/t25-/m1/s1
InChIKeyUBUVGIQHEXDTPS-RUZDIDTESA-N
XLogP3.64
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
(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-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
(2S)-2-[[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 92946923
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
(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-phenylpropanoic acid
CID 163006294
(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 40825365
(2R,3S)-3-hydroxy-2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 163062180
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 73399424
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid (CID 71964375) is (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid is COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)cc1OC.
What is the InChIKey of (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The InChIKey is UBUVGIQHEXDTPS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23NO8/c1-33-20-11-8-16(12-22(20)34-2)13-23-26(30)19-10-9-18(14-21(19)36-23)35-15-24(29)28-25(27(31)32)17-6-4-3-5-7-17/h3-14,25H,15H2,1-2H3,(H,28,29)(H,31,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid has a molecular weight of 489.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 71964375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).