2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid

C27H28N2O12 — CID 57457202

About 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid

2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid (PubChem CID 57457202) has the molecular formula C27H28N2O12 and a molecular weight of 572.52 g/mol. Its IUPAC name is 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid
• PubChem CID: 57457202
• Molecular Formula: C27H28N2O12
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.16
• IUPAC Name: 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid
• SMILES: CC(=O)Oc1cccc(C(=O)NCCCN(CC(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C27H28N2O12/c1-15(30)38-21-10-5-8-19(24(21)40-17(3)32)26(36)28-12-7-13-29(14-23(34)35)27(37)20-9-6-11-22(39-16(2)31)25(20)41-18(4)33/h5-6,8-11H,7,12-14H2,1-4H3,(H,28,36)(H,34,35)
• InChIKey: HFGHUBVMSKPAPO-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 191.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid?

The IUPAC name of 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid (CID 57457202) is 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid.

What is the SMILES notation for 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid?

The canonical SMILES for 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid is CC(=O)Oc1cccc(C(=O)NCCCN(CC(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O.

What is the InChIKey of 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid?

The InChIKey is HFGHUBVMSKPAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O12/c1-15(30)38-21-10-5-8-19(24(21)40-17(3)32)26(36)28-12-7-13-29(14-23(34)35)27(37)20-9-6-11-22(39-16(2)31)25(20)41-18(4)33/h5-6,8-11H,7,12-14H2,1-4H3,(H,28,36)(H,34,35).

What are the key properties of 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid?

2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid has a molecular weight of 572.52 g/mol, XLogP of 1.73, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid is sourced from PubChem (CID 57457202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).