methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate

C11H15NO5 — CID 168597109

IUPACmethyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NCC(O)CO)c1O
InChIInChI=1S/C11H15NO5/c1-17-11(16)8-3-2-4-9(10(8)15)12-5-7(14)6-13/h2-4,7,12-15H,5-6H2,1H3
InChIKeyYWIALYIEIFLLIS-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.06
Rot. Bonds5

About methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate

methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate (PubChem CID 168597109) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
PubChem CID168597109
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NCC(O)CO)c1O
InChIInChI=1S/C11H15NO5/c1-17-11(16)8-3-2-4-9(10(8)15)12-5-7(14)6-13/h2-4,7,12-15H,5-6H2,1H3
InChIKeyYWIALYIEIFLLIS-UHFFFAOYSA-N
XLogP-0.06
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
methyl 6-(2,3-dihydroxypropylamino)naphthalene-1-carboxylate
CID 168594347
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-hydroxy-3-(methanesulfonamido)benzoate
CID 108783737
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate (CID 168597109) is methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate is COC(=O)c1cccc(NCC(O)CO)c1O.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate?
The InChIKey is YWIALYIEIFLLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-17-11(16)8-3-2-4-9(10(8)15)12-5-7(14)6-13/h2-4,7,12-15H,5-6H2,1H3.
What are the key properties of methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate?
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate has a molecular weight of 241.24 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate is sourced from PubChem (CID 168597109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).