(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid

C29H28Cl2N2O5 — CID 68801227

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid (PubChem CID 68801227) has the molecular formula C29H28Cl2N2O5 and a molecular weight of 555.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
• PubChem CID: 68801227
• Molecular Formula: C29H28Cl2N2O5
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.14
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)N2CCC(c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)CC2)cc1
• InChI: InChI=1S/C29H28Cl2N2O5/c1-38-22-11-9-21(10-12-22)28(35)33-15-13-20(14-16-33)19-7-5-18(6-8-19)17-25(29(36)37)32-27(34)26-23(30)3-2-4-24(26)31/h2-12,20,25H,13-17H2,1H3,(H,32,34)(H,36,37)/t25-/m0/s1
• InChIKey: RLNRMOCNBIHGCA-VWLOTQADSA-N
• XLogP: 5.45
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid (CID 68801227) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid is COc1ccc(C(=O)N2CCC(c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)CC2)cc1.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid?

The InChIKey is RLNRMOCNBIHGCA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28Cl2N2O5/c1-38-22-11-9-21(10-12-22)28(35)33-15-13-20(14-16-33)19-7-5-18(6-8-19)17-25(29(36)37)32-27(34)26-23(30)3-2-4-24(26)31/h2-12,20,25H,13-17H2,1H3,(H,32,34)(H,36,37)/t25-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid has a molecular weight of 555.46 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68801227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).