(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid

C19H22AsNO9 — CID 174952648

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=C(O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4.C8H10AsNO5/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h1-5,9H,6-7H2,(H,12,13)(H,14,15);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyTUGSRXGZNOHZGI-UHFFFAOYSA-N
MW483.31 g/mol
LogP1.11
Rot. Bonds8

About (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid

(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid (PubChem CID 174952648) has the molecular formula C19H22AsNO9 and a molecular weight of 483.31 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
PubChem CID174952648
Molecular FormulaC19H22AsNO9
Molecular Weight483.31 g/mol
Exact Mass483.05
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=C(O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4.C8H10AsNO5/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h1-5,9H,6-7H2,(H,12,13)(H,14,15);2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyTUGSRXGZNOHZGI-UHFFFAOYSA-N
XLogP1.11
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
CID 174670621
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methoxypropanoic acid
CID 174902102
N-[2-[hydroperoxy(2-phenylethoxy)arsoryl]phenyl]acetamide
CID 175323372
(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid
CID 174686253
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
CID 174654844
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
CID 174417587
(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
CID 174605336
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
CID 174674471
(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
CID 174302101
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid (CID 174952648) is (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid is CC(=O)Nc1ccccc1[As](=O)(O)OO.O=C(O)C(CCc1ccccc1)C(=O)O.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid?
The InChIKey is TUGSRXGZNOHZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C8H10AsNO5/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8;1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14/h1-5,9H,6-7H2,(H,12,13)(H,14,15);2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid?
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid has a molecular weight of 483.31 g/mol, XLogP of 1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid is sourced from PubChem (CID 174952648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).