(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid

C15H22AsNO9 — CID 174257876

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCOC(=O)C(CC)C(=O)O
InChIInChI=1S/C8H10AsNO5.C7H12O4/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-3-5(6(8)9)7(10)11-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);5H,3-4H2,1-2H3,(H,8,9)
InChIKeyINKXPVXTTQTXAZ-UHFFFAOYSA-N
MW435.26 g/mol
LogP-0.43
Rot. Bonds6

About (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid

(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid (PubChem CID 174257876) has the molecular formula C15H22AsNO9 and a molecular weight of 435.26 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
PubChem CID174257876
Molecular FormulaC15H22AsNO9
Molecular Weight435.26 g/mol
Exact Mass435.05
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCOC(=O)C(CC)C(=O)O
InChIInChI=1S/C8H10AsNO5.C7H12O4/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-3-5(6(8)9)7(10)11-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);5H,3-4H2,1-2H3,(H,8,9)
InChIKeyINKXPVXTTQTXAZ-UHFFFAOYSA-N
XLogP-0.43
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 5-0.43
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

(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
CID 174387815
CID 174311569
CID 174311569
(3-acetamido-4-hydroxyphenyl)arsonic acid;hydron
CID 174446645
(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol
CID 174289113
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385
(3-acetamido-4-hydroxyphenyl)arsonic acid;piperidin-1-ylmethanol
CID 174365729
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 174406515
(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
CID 174432735
(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
CID 174605336
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 160991809
(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
CID 174956523

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid (CID 174257876) is (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.CCOC(=O)C(CC)C(=O)O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid?
The InChIKey is INKXPVXTTQTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H12O4/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;1-3-5(6(8)9)7(10)11-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid?
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid has a molecular weight of 435.26 g/mol, XLogP of -0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 174257876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).