(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen

C23H22NO8- — CID 158711815

IUPAC(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen
SMILESCC(C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-].[H][H]
InChIInChI=1S/C23H21NO8.H2/c1-12(2)21(23(27)28)24-20(25)10-29-14-4-5-15-17(9-14)32-19(22(15)26)8-13-3-6-16-18(7-13)31-11-30-16;/h3-9,12,21H,10-11H2,1-2H3,(H,24,25)(H,27,28);1H/p-1/b19-8-;/t21-;/m0./s1
InChIKeyIIUXWHOISHPIFR-SKGIHFRWSA-M
MW440.43 g/mol
LogP1.55
Rot. Bonds7

About (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen

(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen (PubChem CID 158711815) has the molecular formula C23H22NO8- and a molecular weight of 440.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen
PubChem CID158711815
Molecular FormulaC23H22NO8-
Molecular Weight440.43 g/mol
Exact Mass440.14
IUPAC Name(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen
SMILESCC(C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-].[H][H]
InChIInChI=1S/C23H21NO8.H2/c1-12(2)21(23(27)28)24-20(25)10-29-14-4-5-15-17(9-14)32-19(22(15)26)8-13-3-6-16-18(7-13)31-11-30-16;/h3-9,12,21H,10-11H2,1-2H3,(H,24,25)(H,27,28);1H/p-1/b19-8-;/t21-;/m0./s1
InChIKeyIIUXWHOISHPIFR-SKGIHFRWSA-M
XLogP1.55
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen with MolForge

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Related Compounds

(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate
CID 40826043
(2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 162936462
2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetate
CID 7094976
4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
CID 4839094
2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid
CID 4965203
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 4901998
(2R)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
CID 163081336
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide
CID 4907657
(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-[[2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 4902787
(2S,3S)-2-[[2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 40825985
(2S)-2-[[2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 7094489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen?
The IUPAC name of (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen (CID 158711815) is (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen.
What is the SMILES notation for (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen?
The canonical SMILES for (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen is CC(C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-].[H][H].
What is the InChIKey of (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen?
The InChIKey is IIUXWHOISHPIFR-SKGIHFRWSA-M. The full InChI is InChI=1S/C23H21NO8.H2/c1-12(2)21(23(27)28)24-20(25)10-29-14-4-5-15-17(9-14)32-19(22(15)26)8-13-3-6-16-18(7-13)31-11-30-16;/h3-9,12,21H,10-11H2,1-2H3,(H,24,25)(H,27,28);1H/p-1/b19-8-;/t21-;/m0./s1.
What are the key properties of (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen?
(2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen has a molecular weight of 440.43 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoate;molecular hydrogen is sourced from PubChem (CID 158711815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).