(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

C22H22Cl2N2O8S — CID 70123719

About (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 70123719) has the molecular formula C22H22Cl2N2O8S and a molecular weight of 545.40 g/mol. Its IUPAC name is (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
• PubChem CID: 70123719
• Molecular Formula: C22H22Cl2N2O8S
• Molecular Weight: 545.40 g/mol
• Exact Mass: 544.05
• IUPAC Name: (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
• SMILES: COc1cccc(OC)c1C(=O)N[C@@H](CSC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H22Cl2N2O8S/c1-33-15-7-4-8-16(34-2)18(15)20(28)26-14(22(31)32)10-35-9-13(21(29)30)25-19(27)17-11(23)5-3-6-12(17)24/h3-8,13-14H,9-10H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t13-,14+/m1/s1
• InChIKey: CPXXZFANWIRBJI-KGLIPLIRSA-N
• XLogP: 2.81
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (CID 70123719) is (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

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

The canonical SMILES for (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is COc1cccc(OC)c1C(=O)N[C@@H](CSC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)C(=O)O.

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

The InChIKey is CPXXZFANWIRBJI-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H22Cl2N2O8S/c1-33-15-7-4-8-16(34-2)18(15)20(28)26-14(22(31)32)10-35-9-13(21(29)30)25-19(27)17-11(23)5-3-6-12(17)24/h3-8,13-14H,9-10H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t13-,14+/m1/s1.

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

(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 545.40 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 70123719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).