[(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate

C29H31FN2O6 — CID 169045697

About [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate

[(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate (PubChem CID 169045697) has the molecular formula C29H31FN2O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate
• PubChem CID: 169045697
• Molecular Formula: C29H31FN2O6
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(F)(c2ccccc2)c2ccccc2)c1OCCC(C)=O
• InChI: InChI=1S/C29H31FN2O6/c1-19(33)16-18-37-26-24(36-4)15-17-31-25(26)27(34)32-20(2)28(35)38-21(3)29(30,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-15,17,20-21H,16,18H2,1-4H3,(H,32,34)/t20-,21-/m0/s1
• InChIKey: LZROULPJZWCNLK-SFTDATJTSA-N
• XLogP: 4.41
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate (CID 169045697) is [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(F)(c2ccccc2)c2ccccc2)c1OCCC(C)=O.

What is the InChIKey of [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate?

The InChIKey is LZROULPJZWCNLK-SFTDATJTSA-N. The full InChI is InChI=1S/C29H31FN2O6/c1-19(33)16-18-37-26-24(36-4)15-17-31-25(26)27(34)32-20(2)28(35)38-21(3)29(30,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-15,17,20-21H,16,18H2,1-4H3,(H,32,34)/t20-,21-/m0/s1.

What are the key properties of [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate?

[(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate has a molecular weight of 522.57 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-fluoro-1,1-diphenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-oxobutoxy)pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 169045697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).