3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid

C24H21NO12 — CID 156760862

IUPAC3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(CN(Cc2cc(O)cc(C(=O)O)c2O)Cc2cc(O)cc(C(=O)O)c2O)c1O
InChIInChI=1S/C24H21NO12/c26-13-1-10(19(29)16(4-13)22(32)33)7-25(8-11-2-14(27)5-17(20(11)30)23(34)35)9-12-3-15(28)6-18(21(12)31)24(36)37/h1-6,26-31H,7-9H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyMYZXZFHIUSRKMU-UHFFFAOYSA-N
MW515.43 g/mol
LogP2.22
Rot. Bonds9

About 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid

3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid (PubChem CID 156760862) has the molecular formula C24H21NO12 and a molecular weight of 515.43 g/mol. Its IUPAC name is 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid
PubChem CID156760862
Molecular FormulaC24H21NO12
Molecular Weight515.43 g/mol
Exact Mass515.11
IUPAC Name3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(CN(Cc2cc(O)cc(C(=O)O)c2O)Cc2cc(O)cc(C(=O)O)c2O)c1O
InChIInChI=1S/C24H21NO12/c26-13-1-10(19(29)16(4-13)22(32)33)7-25(8-11-2-14(27)5-17(20(11)30)23(34)35)9-12-3-15(28)6-18(21(12)31)24(36)37/h1-6,26-31H,7-9H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyMYZXZFHIUSRKMU-UHFFFAOYSA-N
XLogP2.22
TPSA236.52 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 52.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
2,5-dihydroxy-3-(methylcarbamoyl)benzoic acid
CID 156852362
6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid
CID 156760640
3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
CID 68616955
5-amino-2-hydroxy-3-prop-2-enylbenzoic acid
CID 67985196
3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
CID 175330861
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
2-hydroxy-3,5-bis(iodomethyl)benzoic acid
CID 70352760
3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)
CID 159694959
2-hydroxy-5-methyl-3-(propan-2-yloxymethyl)benzoic acid
CID 20826059
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151

Frequently Asked Questions

What is the IUPAC name of 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid?
The IUPAC name of 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid (CID 156760862) is 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid is O=C(O)c1cc(O)cc(CN(Cc2cc(O)cc(C(=O)O)c2O)Cc2cc(O)cc(C(=O)O)c2O)c1O.
What is the InChIKey of 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid?
The InChIKey is MYZXZFHIUSRKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO12/c26-13-1-10(19(29)16(4-13)22(32)33)7-25(8-11-2-14(27)5-17(20(11)30)23(34)35)9-12-3-15(28)6-18(21(12)31)24(36)37/h1-6,26-31H,7-9H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid?
3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid has a molecular weight of 515.43 g/mol, XLogP of 2.22, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid is sourced from PubChem (CID 156760862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).