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

C13H17NO6 — CID 171900062

IUPACmethyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C(O)C(O)CC(N)=O)c1
InChIInChI=1S/C13H17NO6/c1-19-10-4-3-7(13(18)20-2)5-8(10)12(17)9(15)6-11(14)16/h3-5,9,12,15,17H,6H2,1-2H3,(H2,14,16)
InChIKeyVVQSRNFNMGSDQK-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.25
Rot. Bonds6

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

methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate (PubChem CID 171900062) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
PubChem CID171900062
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C(O)C(O)CC(N)=O)c1
InChIInChI=1S/C13H17NO6/c1-19-10-4-3-7(13(18)20-2)5-8(10)12(17)9(15)6-11(14)16/h3-5,9,12,15,17H,6H2,1-2H3,(H2,14,16)
InChIKeyVVQSRNFNMGSDQK-UHFFFAOYSA-N
XLogP-0.25
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butanamide
CID 171899043
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098
N-[3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830619
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
CID 171900112
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate (CID 171900062) is methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C(O)C(O)CC(N)=O)c1.
What is the InChIKey of methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate?
The InChIKey is VVQSRNFNMGSDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-19-10-4-3-7(13(18)20-2)5-8(10)12(17)9(15)6-11(14)16/h3-5,9,12,15,17H,6H2,1-2H3,(H2,14,16).
What are the key properties of methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate?
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate has a molecular weight of 283.28 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate is sourced from PubChem (CID 171900062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).