(2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H39NO8S — CID 59948501

About (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59948501) has the molecular formula C33H39NO8S and a molecular weight of 609.74 g/mol. Its IUPAC name is (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 59948501
• Molecular Formula: C33H39NO8S
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.24
• IUPAC Name: (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: CCCCc1cc2c(cc1COCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c1)OCCO2
• InChI: InChI=1S/C33H39NO8S/c1-4-5-9-24-18-30-31(42-15-14-41-30)19-25(24)21-40-20-23-11-12-27(28(17-23)26-10-7-6-8-22(26)2)32(35)34-29(33(36)37)13-16-43(3,38)39/h6-8,10-12,17-19,29H,4-5,9,13-16,20-21H2,1-3H3,(H,34,35)(H,36,37)/t29-/m0/s1
• InChIKey: YGLVUANBURBXNX-LJAQVGFWSA-N
• XLogP: 5.11
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59948501) is (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCCCc1cc2c(cc1COCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c1)OCCO2.

What is the InChIKey of (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is YGLVUANBURBXNX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39NO8S/c1-4-5-9-24-18-30-31(42-15-14-41-30)19-25(24)21-40-20-23-11-12-27(28(17-23)26-10-7-6-8-22(26)2)32(35)34-29(33(36)37)13-16-43(3,38)39/h6-8,10-12,17-19,29H,4-5,9,13-16,20-21H2,1-3H3,(H,34,35)(H,36,37)/t29-/m0/s1.

What are the key properties of (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

(2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 609.74 g/mol, XLogP of 5.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59948501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).