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

C30H37N5O7 — CID 10120970

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

2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid (PubChem CID 10120970) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid
• PubChem CID: 10120970
• Molecular Formula: C30H37N5O7
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid
• SMILES: COc1cc(CC(=O)NC(CC(C)C)c2nc(CC(NC(C)=O)C(=O)O)co2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H37N5O7/c1-17(2)12-24(28-32-21(16-42-28)15-25(29(38)39)31-19(4)36)33-27(37)14-20-10-11-23(26(13-20)41-5)35-30(40)34-22-9-7-6-8-18(22)3/h6-11,13,16-17,24-25H,12,14-15H2,1-5H3,(H,31,36)(H,33,37)(H,38,39)(H2,34,35,40)
• InChIKey: VKODFDGLPKDXTR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 171.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid (CID 10120970) is 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid.

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

The canonical SMILES for 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2nc(CC(NC(C)=O)C(=O)O)co2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is VKODFDGLPKDXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-17(2)12-24(28-32-21(16-42-28)15-25(29(38)39)31-19(4)36)33-27(37)14-20-10-11-23(26(13-20)41-5)35-30(40)34-22-9-7-6-8-18(22)3/h6-11,13,16-17,24-25H,12,14-15H2,1-5H3,(H,31,36)(H,33,37)(H,38,39)(H2,34,35,40).

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

2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 579.65 g/mol, XLogP of 4.21, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[2-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 10120970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).