3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

C28H36N4O6 — CID 18313881

About 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 18313881) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
• PubChem CID: 18313881
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
• SMILES: COc1cc(CC(=O)NC(CC(C)C)C2=NOC(CCC(=O)O)C2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H36N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,17,20,23H,10,12-13,15-16H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)
• InChIKey: HTMPVQTWCBAGLS-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 138.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 18313881) is 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)C2=NOC(CCC(=O)O)C2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

The InChIKey is HTMPVQTWCBAGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,17,20,23H,10,12-13,15-16H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36).

What are the key properties of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?

3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 524.62 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 18313881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).