(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

C23H24Cl2N2O8S — CID 70124443

About (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 70124443) has the molecular formula C23H24Cl2N2O8S and a molecular weight of 559.42 g/mol. Its IUPAC name is (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
• PubChem CID: 70124443
• Molecular Formula: C23H24Cl2N2O8S
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.06
• IUPAC Name: (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
• SMILES: COC(=O)[C@H](CSC[C@H](NC(=O)c1c(OC)cccc1OC)C(=O)O)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H24Cl2N2O8S/c1-33-16-8-5-9-17(34-2)19(16)21(29)26-14(22(30)31)10-36-11-15(23(32)35-3)27-20(28)18-12(24)6-4-7-13(18)25/h4-9,14-15H,10-11H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)/t14-,15-/m0/s1
• InChIKey: VIRRNUQYDLSGLJ-GJZGRUSLSA-N
• XLogP: 2.90
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

The IUPAC name of (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (CID 70124443) is (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

What is the SMILES notation for (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

The canonical SMILES for (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is COC(=O)[C@H](CSC[C@H](NC(=O)c1c(OC)cccc1OC)C(=O)O)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

The InChIKey is VIRRNUQYDLSGLJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H24Cl2N2O8S/c1-33-16-8-5-9-17(34-2)19(16)21(29)26-14(22(30)31)10-36-11-15(23(32)35-3)27-20(28)18-12(24)6-4-7-13(18)25/h4-9,14-15H,10-11H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)/t14-,15-/m0/s1.

What are the key properties of (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 559.42 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 70124443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).