(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C32H35FN2O5 — CID 134349045

About (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 134349045) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
• PubChem CID: 134349045
• Molecular Formula: C32H35FN2O5
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.25
• IUPAC Name: (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
• SMILES: O=C(CC1CCN(C(=O)CCc2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C32H35FN2O5/c33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t29-/m0/s1
• InChIKey: VWGXEZDHRKTVOB-LJAQVGFWSA-N
• XLogP: 4.78
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 134349045) is (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(CC1CCN(C(=O)CCc2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

The InChIKey is VWGXEZDHRKTVOB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35FN2O5/c33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?

(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 546.64 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 134349045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).