2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid

C21H20N2O10 — CID 20733037

IUPAC2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(CONCNC(=O)c2cc(C(=O)OC)ccc2C(=O)O)c1
InChIInChI=1S/C21H20N2O10/c1-31-20(29)11-3-5-14(18(25)26)13(7-11)9-33-23-10-22-17(24)16-8-12(21(30)32-2)4-6-15(16)19(27)28/h3-8,23H,9-10H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyFOMUVCYMQPAOCX-UHFFFAOYSA-N
MW460.40 g/mol
LogP1.06
Rot. Bonds10

About 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid

2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid (PubChem CID 20733037) has the molecular formula C21H20N2O10 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid
PubChem CID20733037
Molecular FormulaC21H20N2O10
Molecular Weight460.40 g/mol
Exact Mass460.11
IUPAC Name2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(CONCNC(=O)c2cc(C(=O)OC)ccc2C(=O)O)c1
InChIInChI=1S/C21H20N2O10/c1-31-20(29)11-3-5-14(18(25)26)13(7-11)9-33-23-10-22-17(24)16-8-12(21(30)32-2)4-6-15(16)19(27)28/h3-8,23H,9-10H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyFOMUVCYMQPAOCX-UHFFFAOYSA-N
XLogP1.06
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733039
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
CID 59935966
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733065
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid?
The IUPAC name of 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid (CID 20733037) is 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)c(CONCNC(=O)c2cc(C(=O)OC)ccc2C(=O)O)c1.
What is the InChIKey of 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid?
The InChIKey is FOMUVCYMQPAOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O10/c1-31-20(29)11-3-5-14(18(25)26)13(7-11)9-33-23-10-22-17(24)16-8-12(21(30)32-2)4-6-15(16)19(27)28/h3-8,23H,9-10H2,1-2H3,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid?
2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid has a molecular weight of 460.40 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 20733037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).