(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate

C13H20AsNO8 — CID 174902362

IUPAC(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.COCCC(=O)OC
InChIInChI=1S/C8H10AsNO5.C5H10O3/c1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12;1-7-4-3-5(6)8-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);3-4H2,1-2H3
InChIKeyBDZNBFSEQVEIEX-UHFFFAOYSA-N
MW393.22 g/mol
LogP-0.89
Rot. Bonds5

About (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate

(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate (PubChem CID 174902362) has the molecular formula C13H20AsNO8 and a molecular weight of 393.22 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate.

Molecular Properties

Compound Name(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate
PubChem CID174902362
Molecular FormulaC13H20AsNO8
Molecular Weight393.22 g/mol
Exact Mass393.04
IUPAC Name(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.COCCC(=O)OC
InChIInChI=1S/C8H10AsNO5.C5H10O3/c1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12;1-7-4-3-5(6)8-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);3-4H2,1-2H3
InChIKeyBDZNBFSEQVEIEX-UHFFFAOYSA-N
XLogP-0.89
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 5-0.89
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

(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
CID 175248281
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid
CID 162235594
(3-acetamido-2-hydroxyphenyl)arsonic acid
CID 154325288
(2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate
CID 174759192
(2-acetamido-3-hydroxyphenyl)arsonic acid;N-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 174467622
methyl 3-[(2,6-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 107689507
(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate
CID 159568651
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
2-(2-methoxyethyl)benzene-1,3-diol
CID 54168621
methyl 3-[(2-fluoro-6-hydroxybenzoyl)amino]propanoate
CID 104916458
(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate
CID 174622348

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate (CID 174902362) is (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.COCCC(=O)OC.
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate?
The InChIKey is BDZNBFSEQVEIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C5H10O3/c1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12;1-7-4-3-5(6)8-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);3-4H2,1-2H3.
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate?
(2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate has a molecular weight of 393.22 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;methyl 3-methoxypropanoate is sourced from PubChem (CID 174902362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).