2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid

C26H25NO9S — CID 23422379

About 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid (PubChem CID 23422379) has the molecular formula C26H25NO9S and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
• PubChem CID: 23422379
• Molecular Formula: C26H25NO9S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
• SMILES: CC1=C/C(=C(/c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
• InChI: InChI=1S/C26H25NO9S/c1-15-9-17(7-8-21(15)28)25(20-5-3-4-6-22(20)37(34,35)36)18-10-16(2)26(33)19(11-18)12-27(13-23(29)30)14-24(31)32/h3-11,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)(H,34,35,36)/b25-17-
• InChIKey: ZZKMKCSUDIYFAJ-UQQQWYQISA-N
• XLogP: 2.81
• TPSA: 169.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid (CID 23422379) is 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid is CC1=C/C(=C(/c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=CC1=O.

What is the InChIKey of 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid?

The InChIKey is ZZKMKCSUDIYFAJ-UQQQWYQISA-N. The full InChI is InChI=1S/C26H25NO9S/c1-15-9-17(7-8-21(15)28)25(20-5-3-4-6-22(20)37(34,35)36)18-10-16(2)26(33)19(11-18)12-27(13-23(29)30)14-24(31)32/h3-11,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)(H,34,35,36)/b25-17-.

What are the key properties of 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid?

2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid has a molecular weight of 527.55 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 23422379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).