methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate

C13H17NO6 — CID 171896268

IUPACmethyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
SMILESCOC(=O)CC(O)C(O)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H17NO6/c1-19-10(16)6-9(15)12(17)7-4-3-5-8(11(7)14)13(18)20-2/h3-5,9,12,15,17H,6,14H2,1-2H3
InChIKeyMJQHIWVWIXWJLM-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.01
Rot. Bonds5

About methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate

methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate (PubChem CID 171896268) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
PubChem CID171896268
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
SMILESCOC(=O)CC(O)C(O)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H17NO6/c1-19-10(16)6-9(15)12(17)7-4-3-5-8(11(7)14)13(18)20-2/h3-5,9,12,15,17H,6,14H2,1-2H3
InChIKeyMJQHIWVWIXWJLM-UHFFFAOYSA-N
XLogP0.01
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
CID 171896757
methyl 2-amino-3-(1-phenylpropan-2-yl)benzoate
CID 170180230
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate?
The IUPAC name of methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate (CID 171896268) is methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate is COC(=O)CC(O)C(O)c1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate?
The InChIKey is MJQHIWVWIXWJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-19-10(16)6-9(15)12(17)7-4-3-5-8(11(7)14)13(18)20-2/h3-5,9,12,15,17H,6,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate?
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate has a molecular weight of 283.28 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate is sourced from PubChem (CID 171896268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).