(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid

C18H20AsNO6 — CID 174725050

IUPAC(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
SMILESCCC(C(=O)O[As](=O)(O)c1ccc(O)cc1NC(C)=O)c1ccccc1
InChIInChI=1S/C18H20AsNO6/c1-3-15(13-7-5-4-6-8-13)18(23)26-19(24,25)16-10-9-14(22)11-17(16)20-12(2)21/h4-11,15,22H,3H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyKYWCRYWFMXFOPZ-UHFFFAOYSA-N
MW421.28 g/mol
LogP1.66
Rot. Bonds6

About (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid

(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid (PubChem CID 174725050) has the molecular formula C18H20AsNO6 and a molecular weight of 421.28 g/mol. Its IUPAC name is (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid.

Molecular Properties

Compound Name(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
PubChem CID174725050
Molecular FormulaC18H20AsNO6
Molecular Weight421.28 g/mol
Exact Mass421.05
IUPAC Name(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid
SMILESCCC(C(=O)O[As](=O)(O)c1ccc(O)cc1NC(C)=O)c1ccccc1
InChIInChI=1S/C18H20AsNO6/c1-3-15(13-7-5-4-6-8-13)18(23)26-19(24,25)16-10-9-14(22)11-17(16)20-12(2)21/h4-11,15,22H,3H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyKYWCRYWFMXFOPZ-UHFFFAOYSA-N
XLogP1.66
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-4-hydroxyphenyl)-[(Z)-5-hydroxy-4-phosphorosopent-2-enoyl]oxyarsinic acid
CID 174961146
(2-acetamido-4-hydroxyphenyl)-[3-(3-hydroxypropoxymethyl)benzoyl]oxyarsinic acid
CID 174545832
amino 2-phenylbutanoate
CID 21430295
[(2-acetamido-4-hydroxyphenyl)-methoxyarsoryl] (Z)-3-phenylprop-2-enoate
CID 174664736
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7810977
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
(phenylcarbamoylamino) 2-phenylbutanoate
CID 87787632
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid?
The IUPAC name of (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid (CID 174725050) is (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid.
What is the SMILES notation for (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid?
The canonical SMILES for (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid is CCC(C(=O)O[As](=O)(O)c1ccc(O)cc1NC(C)=O)c1ccccc1.
What is the InChIKey of (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid?
The InChIKey is KYWCRYWFMXFOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20AsNO6/c1-3-15(13-7-5-4-6-8-13)18(23)26-19(24,25)16-10-9-14(22)11-17(16)20-12(2)21/h4-11,15,22H,3H2,1-2H3,(H,20,21)(H,24,25).
What are the key properties of (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid?
(2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid has a molecular weight of 421.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-4-hydroxyphenyl)-(2-phenylbutanoyloxy)arsinic acid is sourced from PubChem (CID 174725050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).