(2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid

C33H27N3O4 — CID 11478082

About (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid

(2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid (PubChem CID 11478082) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid
• PubChem CID: 11478082
• Molecular Formula: C33H27N3O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.20
• IUPAC Name: (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid
• SMILES: CN(CC#Cc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C33H27N3O4/c1-36(33-35-28-15-7-8-16-30(28)40-33)21-9-10-23-17-19-24(20-18-23)22-29(32(38)39)34-27-14-6-5-13-26(27)31(37)25-11-3-2-4-12-25/h2-8,11-20,29,34H,21-22H2,1H3,(H,38,39)/t29-/m0/s1
• InChIKey: ZGUMFJXQFWJVCD-LJAQVGFWSA-N
• XLogP: 5.65
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid?

The IUPAC name of (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid (CID 11478082) is (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid.

What is the SMILES notation for (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid?

The canonical SMILES for (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid is CN(CC#Cc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.

What is the InChIKey of (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid?

The InChIKey is ZGUMFJXQFWJVCD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H27N3O4/c1-36(33-35-28-15-7-8-16-30(28)40-33)21-9-10-23-17-19-24(20-18-23)22-29(32(38)39)34-27-14-6-5-13-26(27)31(37)25-11-3-2-4-12-25/h2-8,11-20,29,34H,21-22H2,1H3,(H,38,39)/t29-/m0/s1.

What are the key properties of (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid?

(2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid has a molecular weight of 529.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]prop-1-ynyl]phenyl]-2-(2-benzoylanilino)propanoic acid is sourced from PubChem (CID 11478082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).