(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid

C30H27Cl2N3O3 — CID 69118704

About (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid (PubChem CID 69118704) has the molecular formula C30H27Cl2N3O3 and a molecular weight of 548.47 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
• PubChem CID: 69118704
• Molecular Formula: C30H27Cl2N3O3
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.14
• IUPAC Name: (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccccc1N1CCCCC1
• InChI: InChI=1S/C30H27Cl2N3O3/c31-22-8-6-9-23(32)28(22)25-14-12-20-17-19(11-13-24(20)33-25)18-26(30(37)38)34-29(36)21-7-2-3-10-27(21)35-15-4-1-5-16-35/h2-3,6-14,17,26H,1,4-5,15-16,18H2,(H,34,36)(H,37,38)/t26-/m0/s1
• InChIKey: BDPCOHBLYZBNMR-SANMLTNESA-N
• XLogP: 6.62
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid (CID 69118704) is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccccc1N1CCCCC1.

What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid?

The InChIKey is BDPCOHBLYZBNMR-SANMLTNESA-N. The full InChI is InChI=1S/C30H27Cl2N3O3/c31-22-8-6-9-23(32)28(22)25-14-12-20-17-19(11-13-24(20)33-25)18-26(30(37)38)34-29(36)21-7-2-3-10-27(21)35-15-4-1-5-16-35/h2-3,6-14,17,26H,1,4-5,15-16,18H2,(H,34,36)(H,37,38)/t26-/m0/s1.

What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid?

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 548.47 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 69118704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).