4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C33H40N2O7 — CID 6690840

About 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6690840) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6690840
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1O[C@H](c2cccc(NC(=O)CCC(=O)O)c2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C33H40N2O7/c1-21-28(19-35(3)22(2)31(40)24-8-5-4-6-9-24)41-33(42-32(21)25-14-12-23(20-36)13-15-25)26-10-7-11-27(18-26)34-29(37)16-17-30(38)39/h4-15,18,21-22,28,31-33,36,40H,16-17,19-20H2,1-3H3,(H,34,37)(H,38,39)/t21-,22-,28+,31-,32?,33+/m1/s1
• InChIKey: OVSFTBJCTNNVLU-JGAYDTBTSA-N
• XLogP: 4.83
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6690840) is 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1O[C@H](c2cccc(NC(=O)CCC(=O)O)c2)OC(c2ccc(CO)cc2)[C@@H]1C.

What is the InChIKey of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is OVSFTBJCTNNVLU-JGAYDTBTSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-21-28(19-35(3)22(2)31(40)24-8-5-4-6-9-24)41-33(42-32(21)25-14-12-23(20-36)13-15-25)26-10-7-11-27(18-26)34-29(37)16-17-30(38)39/h4-15,18,21-22,28,31-33,36,40H,16-17,19-20H2,1-3H3,(H,34,37)(H,38,39)/t21-,22-,28+,31-,32?,33+/m1/s1.

What are the key properties of 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 576.69 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6690840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).