2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid

C28H24F2N2O9 — CID 59385709

About 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid

2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid (PubChem CID 59385709) has the molecular formula C28H24F2N2O9 and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid
• PubChem CID: 59385709
• Molecular Formula: C28H24F2N2O9
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid
• SMILES: CC(=O)C(CO)NCc1cc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)ccc1N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C28H24F2N2O9/c1-13(34)20(12-33)31-9-15-4-14(2-3-21(15)32(10-26(37)38)11-27(39)40)28-16-5-18(29)22(35)7-24(16)41-25-8-23(36)19(30)6-17(25)28/h2-8,20,31,33,35H,9-12H2,1H3,(H,37,38)(H,39,40)
• InChIKey: AEMCHMQCODYOKZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 177.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid?

The IUPAC name of 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid (CID 59385709) is 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid.

What is the SMILES notation for 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid?

The canonical SMILES for 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid is CC(=O)C(CO)NCc1cc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)ccc1N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid?

The InChIKey is AEMCHMQCODYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O9/c1-13(34)20(12-33)31-9-15-4-14(2-3-21(15)32(10-26(37)38)11-27(39)40)28-16-5-18(29)22(35)7-24(16)41-25-8-23(36)19(30)6-17(25)28/h2-8,20,31,33,35H,9-12H2,1H3,(H,37,38)(H,39,40).

What are the key properties of 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid?

2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid has a molecular weight of 570.50 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid is sourced from PubChem (CID 59385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).