2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C26H29Cl2NO6S — CID 89490698

About 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490698) has the molecular formula C26H29Cl2NO6S and a molecular weight of 554.49 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 89490698
• Molecular Formula: C26H29Cl2NO6S
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.11
• IUPAC Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC[C@@H](CS(=O)(=O)CC1CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H29Cl2NO6S/c1-2-21(15-36(33,34)14-16-6-7-16)29-24(17-8-10-19(27)11-9-17)25(18-4-3-5-20(28)12-18)35-22(26(29)32)13-23(30)31/h3-5,8-12,16,21-22,24-25H,2,6-7,13-15H2,1H3,(H,30,31)/t21-,22-,24+,25+/m0/s1
• InChIKey: CRKMCRLTKKKWEQ-ZCAIMPEWSA-N
• XLogP: 5.08
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 89490698) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CS(=O)(=O)CC1CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is CRKMCRLTKKKWEQ-ZCAIMPEWSA-N. The full InChI is InChI=1S/C26H29Cl2NO6S/c1-2-21(15-36(33,34)14-16-6-7-16)29-24(17-8-10-19(27)11-9-17)25(18-4-3-5-20(28)12-18)35-22(26(29)32)13-23(30)31/h3-5,8-12,16,21-22,24-25H,2,6-7,13-15H2,1H3,(H,30,31)/t21-,22-,24+,25+/m0/s1.

What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 554.49 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).