2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C24H28N2O8 — CID 67060704

About 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 67060704) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
• PubChem CID: 67060704
• Molecular Formula: C24H28N2O8
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2ccc(C(=O)OC(C)(C)C)c(N)c2C(=O)O)c(C(=O)O)c1N
• InChI: InChI=1S/C24H28N2O8/c1-23(2,3)33-21(31)13-9-7-11(15(17(13)25)19(27)28)12-8-10-14(18(26)16(12)20(29)30)22(32)34-24(4,5)6/h7-10H,25-26H2,1-6H3,(H,27,28)(H,29,30)
• InChIKey: FOVVXRZLMOPYQC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 179.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?

The IUPAC name of 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 67060704) is 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?

The canonical SMILES for 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is CC(C)(C)OC(=O)c1ccc(-c2ccc(C(=O)OC(C)(C)C)c(N)c2C(=O)O)c(C(=O)O)c1N.

What is the InChIKey of 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?

The InChIKey is FOVVXRZLMOPYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-23(2,3)33-21(31)13-9-7-11(15(17(13)25)19(27)28)12-8-10-14(18(26)16(12)20(29)30)22(32)34-24(4,5)6/h7-10H,25-26H2,1-6H3,(H,27,28)(H,29,30).

What are the key properties of 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?

2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 67060704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).