2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide

C12H16N2O5 — CID 171899846

IUPAC2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
SMILESCOc1ccc(C(O)C(O)CC(N)=O)c(C(N)=O)c1
InChIInChI=1S/C12H16N2O5/c1-19-6-2-3-7(8(4-6)12(14)18)11(17)9(15)5-10(13)16/h2-4,9,11,15,17H,5H2,1H3,(H2,13,16)(H2,14,18)
InChIKeyBGPHOJGSHJFHAI-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.94
Rot. Bonds6

About 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide (PubChem CID 171899846) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
PubChem CID171899846
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
SMILESCOc1ccc(C(O)C(O)CC(N)=O)c(C(N)=O)c1
InChIInChI=1S/C12H16N2O5/c1-19-6-2-3-7(8(4-6)12(14)18)11(17)9(15)5-10(13)16/h2-4,9,11,15,17H,5H2,1H3,(H2,13,16)(H2,14,18)
InChIKeyBGPHOJGSHJFHAI-UHFFFAOYSA-N
XLogP-0.94
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
ethyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-3,4-dihydroxybutanoate
CID 171898282
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
3-amino-3-(2,4-dimethoxyphenyl)propanamide
CID 23366621
3-amino-3-(2-hydroxy-4-methoxyphenyl)propanamide
CID 170875667

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide?
The IUPAC name of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide (CID 171899846) is 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide?
The canonical SMILES for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide is COc1ccc(C(O)C(O)CC(N)=O)c(C(N)=O)c1.
What is the InChIKey of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide?
The InChIKey is BGPHOJGSHJFHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-19-6-2-3-7(8(4-6)12(14)18)11(17)9(15)5-10(13)16/h2-4,9,11,15,17H,5H2,1H3,(H2,13,16)(H2,14,18).
What are the key properties of 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide?
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide has a molecular weight of 268.27 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide is sourced from PubChem (CID 171899846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).