2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C26H34N2O8S — CID 20699614

About 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699614) has the molecular formula C26H34N2O8S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20699614
• Molecular Formula: C26H34N2O8S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(CNC2C(O)OC(CO)C(O)C2O)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C26H34N2O8S/c1-14-5-3-4-6-16(14)18-11-15(12-27-21-23(31)22(30)20(13-29)36-26(21)35)7-8-17(18)24(32)28-19(25(33)34)9-10-37-2/h3-8,11,19-23,26-27,29-31,35H,9-10,12-13H2,1-2H3,(H,28,32)(H,33,34)
• InChIKey: SAKWEHUGLOJTGW-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 168.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699614) is 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CNC2C(O)OC(CO)C(O)C2O)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is SAKWEHUGLOJTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O8S/c1-14-5-3-4-6-16(14)18-11-15(12-27-21-23(31)22(30)20(13-29)36-26(21)35)7-8-17(18)24(32)28-19(25(33)34)9-10-37-2/h3-8,11,19-23,26-27,29-31,35H,9-10,12-13H2,1-2H3,(H,28,32)(H,33,34).

What are the key properties of 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 534.63 g/mol, XLogP of 0.49, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-methylphenyl)-4-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).