4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid

C28H38N2O8S — CID 20723648

About 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid

4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid (PubChem CID 20723648) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
• PubChem CID: 20723648
• Molecular Formula: C28H38N2O8S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.23
• IUPAC Name: 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H38N2O8S/c1-18(2)15-30(39(35,36)21-11-12-24-25(14-21)38-17-37-24)16-23(31)22(13-20-9-7-6-8-10-20)29-26(32)19(3)28(4,5)27(33)34/h6-12,14,18-19,22-23,31H,13,15-17H2,1-5H3,(H,29,32)(H,33,34)
• InChIKey: OWKWCALQTCFOKX-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid (CID 20723648) is 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

The InChIKey is OWKWCALQTCFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O8S/c1-18(2)15-30(39(35,36)21-11-12-24-25(14-21)38-17-37-24)16-23(31)22(13-20-9-7-6-8-10-20)29-26(32)19(3)28(4,5)27(33)34/h6-12,14,18-19,22-23,31H,13,15-17H2,1-5H3,(H,29,32)(H,33,34).

What are the key properties of 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid has a molecular weight of 562.69 g/mol, XLogP of 2.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 20723648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).