3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid

C21H23NO12 — CID 163183284

IUPAC3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid
SMILESCOC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OCC(C)C(=O)O)c(OC)cc(O)c1N(O)O
InChIInChI=1S/C21H23NO12/c1-9-5-11(23)15(21(28)33-8-10(2)19(25)26)13(6-9)34-18-14(31-3)7-12(24)17(22(29)30)16(18)20(27)32-4/h5-7,10,23-24,29-30H,8H2,1-4H3,(H,25,26)
InChIKeyZZQRDEPANIHYNA-UHFFFAOYSA-N
MW481.41 g/mol
LogP2.46
Rot. Bonds9

About 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid

3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid (PubChem CID 163183284) has the molecular formula C21H23NO12 and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid
PubChem CID163183284
Molecular FormulaC21H23NO12
Molecular Weight481.41 g/mol
Exact Mass481.12
IUPAC Name3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid
SMILESCOC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OCC(C)C(=O)O)c(OC)cc(O)c1N(O)O
InChIInChI=1S/C21H23NO12/c1-9-5-11(23)15(21(28)33-8-10(2)19(25)26)13(6-9)34-18-14(31-3)7-12(24)17(22(29)30)16(18)20(27)32-4/h5-7,10,23-24,29-30H,8H2,1-4H3,(H,25,26)
InChIKeyZZQRDEPANIHYNA-UHFFFAOYSA-N
XLogP2.46
TPSA192.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid
CID 163172411
2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate
CID 163124059
methyl 2-amino-6-hydroxy-3,4-dimethoxybenzoate
CID 84691006
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoic acid
CID 139583434
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-amino-N-(2-methoxy-4,6-dimethylphenyl)-N,2-dimethylpropanamide
CID 115153589

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid?
The IUPAC name of 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid (CID 163183284) is 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid is COC(=O)c1c(Oc2cc(C)cc(O)c2C(=O)OCC(C)C(=O)O)c(OC)cc(O)c1N(O)O.
What is the InChIKey of 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid?
The InChIKey is ZZQRDEPANIHYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO12/c1-9-5-11(23)15(21(28)33-8-10(2)19(25)26)13(6-9)34-18-14(31-3)7-12(24)17(22(29)30)16(18)20(27)32-4/h5-7,10,23-24,29-30H,8H2,1-4H3,(H,25,26).
What are the key properties of 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid?
3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid has a molecular weight of 481.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 163183284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).