2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid

C14H17NO7 — CID 171896757

IUPAC2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
SMILESCOC(=O)CC(O)C(O)c1ccccc1C(=O)NCC(=O)O
InChIInChI=1S/C14H17NO7/c1-22-12(19)6-10(16)13(20)8-4-2-3-5-9(8)14(21)15-7-11(17)18/h2-5,10,13,16,20H,6-7H2,1H3,(H,15,21)(H,17,18)
InChIKeyKMTSBWXPZIQUHT-UHFFFAOYSA-N
MW311.29 g/mol
LogP-0.54
Rot. Bonds7

About 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid

2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid (PubChem CID 171896757) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
PubChem CID171896757
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
SMILESCOC(=O)CC(O)C(O)c1ccccc1C(=O)NCC(=O)O
InChIInChI=1S/C14H17NO7/c1-22-12(19)6-10(16)13(20)8-4-2-3-5-9(8)14(21)15-7-11(17)18/h2-5,10,13,16,20H,6-7H2,1H3,(H,15,21)(H,17,18)
InChIKeyKMTSBWXPZIQUHT-UHFFFAOYSA-N
XLogP-0.54
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171895601
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoyl]amino]acetate
CID 23855602
4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
CID 171878688
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid (CID 171896757) is 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid is COC(=O)CC(O)C(O)c1ccccc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid?
The InChIKey is KMTSBWXPZIQUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-22-12(19)6-10(16)13(20)8-4-2-3-5-9(8)14(21)15-7-11(17)18/h2-5,10,13,16,20H,6-7H2,1H3,(H,15,21)(H,17,18).
What are the key properties of 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid?
2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid has a molecular weight of 311.29 g/mol, XLogP of -0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 171896757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).