3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C32H29ClN2O3 — CID 46829831

About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46829831) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46829831
• Molecular Formula: C32H29ClN2O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1ccc2cc(C#N)ccc2c1
• InChI: InChI=1S/C32H29ClN2O3/c1-2-3-29(22-6-8-24(9-7-22)32(38)35-17-16-30(36)37)31(23-12-14-28(33)15-13-23)27-11-10-25-18-21(20-34)4-5-26(25)19-27/h4-15,18-19,29,31H,2-3,16-17H2,1H3,(H,35,38)(H,36,37)/t29-,31?/m1/s1
• InChIKey: WTHBSFNVGCLKCO-FDOABKJOSA-N
• XLogP: 7.29
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46829831) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1ccc2cc(C#N)ccc2c1.

What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is WTHBSFNVGCLKCO-FDOABKJOSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c1-2-3-29(22-6-8-24(9-7-22)32(38)35-17-16-30(36)37)31(23-12-14-28(33)15-13-23)27-11-10-25-18-21(20-34)4-5-26(25)19-27/h4-15,18-19,29,31H,2-3,16-17H2,1H3,(H,35,38)(H,36,37)/t29-,31?/m1/s1.

What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 525.05 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46829831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).