2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid

C13H15NO6 — CID 107214934

IUPAC2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
SMILESCOC(=O)C(O)CNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO6/c1-20-13(19)10(15)7-14-11(16)6-8-4-2-3-5-9(8)12(17)18/h2-5,10,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyPKYOZGVLNHITSL-UHFFFAOYSA-N
MW281.26 g/mol
LogP-0.42
Rot. Bonds6

About 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid

2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 107214934) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
PubChem CID107214934
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
SMILESCOC(=O)C(O)CNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO6/c1-20-13(19)10(15)7-14-11(16)6-8-4-2-3-5-9(8)12(17)18/h2-5,10,15H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyPKYOZGVLNHITSL-UHFFFAOYSA-N
XLogP-0.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113466336
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
methyl 2-hydroxy-3-[(2-hydroxybenzoyl)amino]propanoate
CID 113344182
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503
2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
CID 104601734
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
methyl 3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-2-hydroxypropanoate
CID 104889728
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
(2S)-2-hydroxy-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 107832779
methyl 3-[[2-[acetyl(methyl)amino]benzoyl]amino]-2-hydroxypropanoate
CID 103958098
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-hydroxypropanoate
CID 113344194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid (CID 107214934) is 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid is COC(=O)C(O)CNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is PKYOZGVLNHITSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-20-13(19)10(15)7-14-11(16)6-8-4-2-3-5-9(8)12(17)18/h2-5,10,15H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 281.26 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 107214934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).