3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C22H29ClF3N3O5 — CID 146584358

About 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146584358) has the molecular formula C22H29ClF3N3O5 and a molecular weight of 507.94 g/mol. Its IUPAC name is 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• PubChem CID: 146584358
• Molecular Formula: C22H29ClF3N3O5
• Molecular Weight: 507.94 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• SMILES: COC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1
• InChI: InChI=1S/C22H29ClF3N3O5/c1-34-12-17(27)19(32)28-21(10-14-3-5-16(23)6-4-14)7-2-8-29(13-21)20(33)15(9-18(30)31)11-22(24,25)26/h3-6,15,17H,2,7-13,27H2,1H3,(H,28,32)(H,30,31)/t15?,17-,21+/m0/s1
• InChIKey: JZRJAVMCZXVQLS-GPIDFBCLSA-N
• XLogP: 2.38
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.94
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The IUPAC name of 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146584358) is 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

What is the SMILES notation for 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The canonical SMILES for 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is COC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1.

What is the InChIKey of 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The InChIKey is JZRJAVMCZXVQLS-GPIDFBCLSA-N. The full InChI is InChI=1S/C22H29ClF3N3O5/c1-34-12-17(27)19(32)28-21(10-14-3-5-16(23)6-4-14)7-2-8-29(13-21)20(33)15(9-18(30)31)11-22(24,25)26/h3-6,15,17H,2,7-13,27H2,1H3,(H,28,32)(H,30,31)/t15?,17-,21+/m0/s1.

What are the key properties of 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 507.94 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146584358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).