(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid

C18H20AsNO7 — CID 174605336

IUPAC(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)C(O)CCc2ccccc2)ccc1O
InChIInChI=1S/C18H20AsNO7/c1-12(21)20-15-11-14(8-10-16(15)22)19(25,26)27-18(24)17(23)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,17,22-23H,7,9H2,1H3,(H,20,21)(H,25,26)
InChIKeyJAROFEDUMSYQKN-UHFFFAOYSA-N
MW437.28 g/mol
LogP0.46
Rot. Bonds7

About (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid

(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid (PubChem CID 174605336) has the molecular formula C18H20AsNO7 and a molecular weight of 437.28 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
PubChem CID174605336
Molecular FormulaC18H20AsNO7
Molecular Weight437.28 g/mol
Exact Mass437.05
IUPAC Name(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
SMILESCC(=O)Nc1cc([As](=O)(O)OC(=O)C(O)CCc2ccccc2)ccc1O
InChIInChI=1S/C18H20AsNO7/c1-12(21)20-15-11-14(8-10-16(15)22)19(25,26)27-18(24)17(23)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,17,22-23H,7,9H2,1H3,(H,20,21)(H,25,26)
InChIKeyJAROFEDUMSYQKN-UHFFFAOYSA-N
XLogP0.46
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
CID 174952648
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385
2-phenylethyl 2-acetamidobenzoate
CID 150228635
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-[2-[hydroperoxy(2-phenylethoxy)arsoryl]phenyl]acetamide
CID 175323372
(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
CID 174725050
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
methyl (2S)-2-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]propanoate
CID 101200785
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid (CID 174605336) is (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid is CC(=O)Nc1cc([As](=O)(O)OC(=O)C(O)CCc2ccccc2)ccc1O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid?
The InChIKey is JAROFEDUMSYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20AsNO7/c1-12(21)20-15-11-14(8-10-16(15)22)19(25,26)27-18(24)17(23)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,17,22-23H,7,9H2,1H3,(H,20,21)(H,25,26).
What are the key properties of (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid?
(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid has a molecular weight of 437.28 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid is sourced from PubChem (CID 174605336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).