4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

C24H23F4N3O7 — CID 155090102

About 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (PubChem CID 155090102) has the molecular formula C24H23F4N3O7 and a molecular weight of 541.45 g/mol. Its IUPAC name is 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• PubChem CID: 155090102
• Molecular Formula: C24H23F4N3O7
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• SMILES: Cc1cccc(NC(=O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1
• InChI: InChI=1S/C24H23F4N3O7/c1-11-4-3-5-13(8-11)30-24(37)23(36)29-12(2)22(35)31-16(6-7-18(33)34)17(32)10-38-21-19(27)14(25)9-15(26)20(21)28/h3-5,8-9,12,16H,6-7,10H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)
• InChIKey: QTYXWXMCLWQJFZ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The IUPAC name of 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (CID 155090102) is 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

What is the SMILES notation for 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The canonical SMILES for 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is Cc1cccc(NC(=O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1.

What is the InChIKey of 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The InChIKey is QTYXWXMCLWQJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O7/c1-11-4-3-5-13(8-11)30-24(37)23(36)29-12(2)22(35)31-16(6-7-18(33)34)17(32)10-38-21-19(27)14(25)9-15(26)20(21)28/h3-5,8-9,12,16H,6-7,10H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34).

What are the key properties of 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid has a molecular weight of 541.45 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(3-methylanilino)-2-oxoacetyl]amino]propanoylamino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is sourced from PubChem (CID 155090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).