methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate

C17H18N2O6 — CID 25230852

IUPACmethyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(N)cc(Cc2cc(N)cc(C(=O)OC)c2O)c1O
InChIInChI=1S/C17H18N2O6/c1-24-16(22)12-6-10(18)4-8(14(12)20)3-9-5-11(19)7-13(15(9)21)17(23)25-2/h4-7,20-21H,3,18-19H2,1-2H3
InChIKeyABSJAEZBUVDVDY-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.43
Rot. Bonds4

About methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate

methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate (PubChem CID 25230852) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
PubChem CID25230852
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(N)cc(Cc2cc(N)cc(C(=O)OC)c2O)c1O
InChIInChI=1S/C17H18N2O6/c1-24-16(22)12-6-10(18)4-8(14(12)20)3-9-5-11(19)7-13(15(9)21)17(23)25-2/h4-7,20-21H,3,18-19H2,1-2H3
InChIKeyABSJAEZBUVDVDY-UHFFFAOYSA-N
XLogP1.43
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane
CID 169174711
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
CID 14925170
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate (CID 25230852) is methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate is COC(=O)c1cc(N)cc(Cc2cc(N)cc(C(=O)OC)c2O)c1O.
What is the InChIKey of methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
The InChIKey is ABSJAEZBUVDVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-16(22)12-6-10(18)4-8(14(12)20)3-9-5-11(19)7-13(15(9)21)17(23)25-2/h4-7,20-21H,3,18-19H2,1-2H3.
What are the key properties of methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate?
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate has a molecular weight of 346.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate is sourced from PubChem (CID 25230852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).