(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid

C20H24AsNO9 — CID 160991809

IUPAC(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCOC(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4.C8H10AsNO5/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h3-7,10H,2,8H2,1H3,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyTUSNBBHBTKJEMH-UHFFFAOYSA-N
MW497.33 g/mol
LogP0.40
Rot. Bonds7

About (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid

(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid (PubChem CID 160991809) has the molecular formula C20H24AsNO9 and a molecular weight of 497.33 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid
PubChem CID160991809
Molecular FormulaC20H24AsNO9
Molecular Weight497.33 g/mol
Exact Mass497.07
IUPAC Name(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCOC(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4.C8H10AsNO5/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h3-7,10H,2,8H2,1H3,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyTUSNBBHBTKJEMH-UHFFFAOYSA-N
XLogP0.40
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
(2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate
CID 174759192
(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate
CID 174902362
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
CID 174257876
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009769

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid (CID 160991809) is (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.CCOC(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid?
The InChIKey is TUSNBBHBTKJEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C8H10AsNO5/c1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h3-7,10H,2,8H2,1H3,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid?
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid has a molecular weight of 497.33 g/mol, XLogP of 0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 160991809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).