3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C24H27FN4O6 — CID 23881275

About 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23881275) has the molecular formula C24H27FN4O6 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23881275
• Molecular Formula: C24H27FN4O6
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.19
• IUPAC Name: 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: COC(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1
• InChI: InChI=1S/C24H27FN4O6/c1-15-6-3-7-16(12-15)19(14-20(30)31)27-21(32)22-28(10-5-11-29(22)24(34)35-2)23(33)26-18-9-4-8-17(25)13-18/h3-4,6-9,12-13,19,22H,5,10-11,14H2,1-2H3,(H,26,33)(H,27,32)(H,30,31)
• InChIKey: UFTDYMKTSJESMK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23881275) is 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is COC(=O)N1CCCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc(C)c1.

What is the InChIKey of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is UFTDYMKTSJESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6/c1-15-6-3-7-16(12-15)19(14-20(30)31)27-21(32)22-28(10-5-11-29(22)24(34)35-2)23(33)26-18-9-4-8-17(25)13-18/h3-4,6-9,12-13,19,22H,5,10-11,14H2,1-2H3,(H,26,33)(H,27,32)(H,30,31).

What are the key properties of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 486.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23881275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).