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

C27H34N2O7 — CID 6704105

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

4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6704105) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6704105
• Molecular Formula: C27H34N2O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CN1CC[C@H](O)C1
• InChI: InChI=1S/C27H34N2O7/c1-17-23(15-29-13-12-22(31)14-29)35-27(36-26(17)19-4-2-18(16-30)3-5-19)20-6-8-21(9-7-20)28-24(32)10-11-25(33)34/h2-9,17,22-23,26-27,30-31H,10-16H2,1H3,(H,28,32)(H,33,34)/t17-,22-,23+,26?,27+/m0/s1
• InChIKey: DETBAUBFQBJOSH-UTWJKCGNSA-N
• XLogP: 2.84
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6704105) is 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CN1CC[C@H](O)C1.

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

The InChIKey is DETBAUBFQBJOSH-UTWJKCGNSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-17-23(15-29-13-12-22(31)14-29)35-27(36-26(17)19-4-2-18(16-30)3-5-19)20-6-8-21(9-7-20)28-24(32)10-11-25(33)34/h2-9,17,22-23,26-27,30-31H,10-16H2,1H3,(H,28,32)(H,33,34)/t17-,22-,23+,26?,27+/m0/s1.

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

4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 498.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6704105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).