2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid

C11H13NO6 — CID 171864523

IUPAC2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
SMILESCOC(=O)C(O)C(O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C11H13NO6/c1-18-11(17)9(14)8(13)5-2-3-6(10(15)16)7(12)4-5/h2-4,8-9,13-14H,12H2,1H3,(H,15,16)
InChIKeyFWANQCURVMXUKO-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.47
Rot. Bonds4

About 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid

2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid (PubChem CID 171864523) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
PubChem CID171864523
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
SMILESCOC(=O)C(O)C(O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C11H13NO6/c1-18-11(17)9(14)8(13)5-2-3-6(10(15)16)7(12)4-5/h2-4,8-9,13-14H,12H2,1H3,(H,15,16)
InChIKeyFWANQCURVMXUKO-UHFFFAOYSA-N
XLogP-0.47
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
The IUPAC name of 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid (CID 171864523) is 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
The canonical SMILES for 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid is COC(=O)C(O)C(O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
The InChIKey is FWANQCURVMXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-18-11(17)9(14)8(13)5-2-3-6(10(15)16)7(12)4-5/h2-4,8-9,13-14H,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid?
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid is sourced from PubChem (CID 171864523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).