(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid

C24H27Cl2N3O6 — CID 11591756

About (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 11591756) has the molecular formula C24H27Cl2N3O6 and a molecular weight of 524.40 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 11591756
• Molecular Formula: C24H27Cl2N3O6
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.13
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](CNC(=O)[C@H]1CCCN1)C(=O)O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl
• InChI: InChI=1S/C24H27Cl2N3O6/c25-16-9-13(6-7-20(31)14-3-1-4-15(30)11-14)10-17(26)21(16)23(33)29-19(24(34)35)12-28-22(32)18-5-2-8-27-18/h1,3-4,9-11,18-20,27,30-31H,2,5-8,12H2,(H,28,32)(H,29,33)(H,34,35)/t18-,19+,20?/m1/s1
• InChIKey: JSTWZIKFLYDTHS-LFPSWIHMSA-N
• XLogP: 2.42
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid (CID 11591756) is (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNC(=O)[C@H]1CCCN1)C(=O)O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is JSTWZIKFLYDTHS-LFPSWIHMSA-N. The full InChI is InChI=1S/C24H27Cl2N3O6/c25-16-9-13(6-7-20(31)14-3-1-4-15(30)11-14)10-17(26)21(16)23(33)29-19(24(34)35)12-28-22(32)18-5-2-8-27-18/h1,3-4,9-11,18-20,27,30-31H,2,5-8,12H2,(H,28,32)(H,29,33)(H,34,35)/t18-,19+,20?/m1/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 524.40 g/mol, XLogP of 2.42, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11591756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).