2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate

C20H20NO12- — CID 163124059

IUPAC2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate
SMILESCOC(=O)c1c(Oc2cc(C)cc([O-])c2C(=O)O[C@@H](C)C(=O)O)c(OC)cc(O)c1N(O)O
InChIInChI=1S/C20H21NO12/c1-8-5-10(22)14(20(27)32-9(2)18(24)25)12(6-8)33-17-13(30-3)7-11(23)16(21(28)29)15(17)19(26)31-4/h5-7,9,22-23,28-29H,1-4H3,(H,24,25)/p-1/t9-/m0/s1
InChIKeyLARZVWILWYHWGH-VIFPVBQESA-M
MW466.38 g/mol
LogP1.58
Rot. Bonds8

About 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate

2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate (PubChem CID 163124059) has the molecular formula C20H20NO12- and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate.

Molecular Properties

Compound Name2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate
PubChem CID163124059
Molecular FormulaC20H20NO12-
Molecular Weight466.38 g/mol
Exact Mass466.10
IUPAC Name2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate
SMILESCOC(=O)c1c(Oc2cc(C)cc([O-])c2C(=O)O[C@@H](C)C(=O)O)c(OC)cc(O)c1N(O)O
InChIInChI=1S/C20H21NO12/c1-8-5-10(22)14(20(27)32-9(2)18(24)25)12(6-8)33-17-13(30-3)7-11(23)16(21(28)29)15(17)19(26)31-4/h5-7,9,22-23,28-29H,1-4H3,(H,24,25)/p-1/t9-/m0/s1
InChIKeyLARZVWILWYHWGH-VIFPVBQESA-M
XLogP1.58
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate with MolForge

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Related Compounds

2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoic acid
CID 163172411
3-[2-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-6-hydroxy-4-methylbenzoyl]oxy-2-methylpropanoic acid
CID 163183284
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoic acid
CID 139583434
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 2-amino-6-hydroxy-3,4-dimethoxybenzoate
CID 84691006
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate
CID 163010687
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
methyl 3-hydroxy-5-methoxy-4-(2-methoxyphenoxy)benzoate
CID 10040701

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate?
The IUPAC name of 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate (CID 163124059) is 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate.
What is the SMILES notation for 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate?
The canonical SMILES for 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate is COC(=O)c1c(Oc2cc(C)cc([O-])c2C(=O)O[C@@H](C)C(=O)O)c(OC)cc(O)c1N(O)O.
What is the InChIKey of 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate?
The InChIKey is LARZVWILWYHWGH-VIFPVBQESA-M. The full InChI is InChI=1S/C20H21NO12/c1-8-5-10(22)14(20(27)32-9(2)18(24)25)12(6-8)33-17-13(30-3)7-11(23)16(21(28)29)15(17)19(26)31-4/h5-7,9,22-23,28-29H,1-4H3,(H,24,25)/p-1/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate?
2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate has a molecular weight of 466.38 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-carboxyethoxy]carbonyl-3-[3-(dihydroxyamino)-4-hydroxy-6-methoxy-2-methoxycarbonylphenoxy]-5-methylphenolate is sourced from PubChem (CID 163124059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).