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

C10H15AsN2O7 — CID 174387815

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.NCC(=O)O
InChIInChI=1S/C8H10AsNO5.C2H5NO2/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;3-1-2(4)5/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1,3H2,(H,4,5)
InChIKeyWCVXWOQFLMXCIV-UHFFFAOYSA-N
MW350.16 g/mol
LogP-2.06
Rot. Bonds3

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

(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid (PubChem CID 174387815) has the molecular formula C10H15AsN2O7 and a molecular weight of 350.16 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
PubChem CID174387815
Molecular FormulaC10H15AsN2O7
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.NCC(=O)O
InChIInChI=1S/C8H10AsNO5.C2H5NO2/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;3-1-2(4)5/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1,3H2,(H,4,5)
InChIKeyWCVXWOQFLMXCIV-UHFFFAOYSA-N
XLogP-2.06
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.16
LogP ≤ 5-2.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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;2-ethoxycarbonylbutanoic acid
CID 174257876
(3-acetamido-4-hydroxyphenyl)arsonic acid;piperidin-1-ylmethanol
CID 174365729
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385
(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
(6-acetamido-2-amino-3-hydroxyphenyl)arsonic acid
CID 150637413
(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
CID 174956523
(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
CID 174793571

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid (CID 174387815) is (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.NCC(=O)O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid?
The InChIKey is WCVXWOQFLMXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C2H5NO2/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;3-1-2(4)5/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1,3H2,(H,4,5).
What are the key properties of (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid?
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid has a molecular weight of 350.16 g/mol, XLogP of -2.06, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid is sourced from PubChem (CID 174387815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).