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

C23H23NO9 — CID 71963968

IUPAC(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C23H23NO9/c1-12(23(27)28)24-19(25)11-32-14-6-7-15-17(10-14)33-18(20(15)26)9-13-5-8-16(29-2)22(31-4)21(13)30-3/h5-10,12H,11H2,1-4H3,(H,24,25)(H,27,28)/t12-/m1/s1
InChIKeyINAPSRNZRWBOPA-GFCCVEGCSA-N
MW457.44 g/mol
LogP2.30
Rot. Bonds9

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

(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid (PubChem CID 71963968) has the molecular formula C23H23NO9 and a molecular weight of 457.44 g/mol. Its IUPAC name is (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
PubChem CID71963968
Molecular FormulaC23H23NO9
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Name(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
SMILESCOc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C23H23NO9/c1-12(23(27)28)24-19(25)11-32-14-6-7-15-17(10-14)33-18(20(15)26)9-13-5-8-16(29-2)22(31-4)21(13)30-3/h5-10,12H,11H2,1-4H3,(H,24,25)(H,27,28)/t12-/m1/s1
InChIKeyINAPSRNZRWBOPA-GFCCVEGCSA-N
XLogP2.30
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 162960961
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
(2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 71963962
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
N-(2-methoxyethyl)-2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 163091939
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 4964979
(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 71966758
(2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid
CID 40915428
(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 163081665
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426
N-(1-hydroxypropan-2-yl)-2-[[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 73399424

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid (CID 71963968) is (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid is COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
The InChIKey is INAPSRNZRWBOPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23NO9/c1-12(23(27)28)24-19(25)11-32-14-6-7-15-17(10-14)33-18(20(15)26)9-13-5-8-16(29-2)22(31-4)21(13)30-3/h5-10,12H,11H2,1-4H3,(H,24,25)(H,27,28)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid?
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid has a molecular weight of 457.44 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 71963968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).