(2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H26N2O5 — CID 71628820

About (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 71628820) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 71628820
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: Cc1noc(C)c1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C29H26N2O5/c1-17-27(18(2)36-31-17)20-13-11-19(12-14-20)15-26(28(32)33)30-29(34)35-16-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-16H2,1-2H3,(H,30,34)(H,32,33)/t26-/m0/s1
• InChIKey: GRGGJSHXLHVROE-SANMLTNESA-N
• XLogP: 5.49
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 71628820) is (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1noc(C)c1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is GRGGJSHXLHVROE-SANMLTNESA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17-27(18(2)36-31-17)20-13-11-19(12-14-20)15-26(28(32)33)30-29(34)35-16-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-16H2,1-2H3,(H,30,34)(H,32,33)/t26-/m0/s1.

What are the key properties of (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 482.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 71628820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).