2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C30H32N2O8S — CID 6679642

About 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6679642) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6679642
• Molecular Formula: C30H32N2O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1ccc(C2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H32N2O8S/c1-18(38-19(2)34)27(35)32-15-20-5-11-23(12-6-20)30-39-24(17-41-28-25(29(36)37)4-3-13-31-28)14-26(40-30)22-9-7-21(16-33)8-10-22/h3-13,18,24,26,30,33H,14-17H2,1-2H3,(H,32,35)(H,36,37)/t18-,24-,26+,30?/m0/s1
• InChIKey: LAGCVXAFCVNKMI-DAFXHCTHSA-N
• XLogP: 4.18
• TPSA: 144.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6679642) is 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC(=O)O[C@@H](C)C(=O)NCc1ccc(C2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is LAGCVXAFCVNKMI-DAFXHCTHSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-18(38-19(2)34)27(35)32-15-20-5-11-23(12-6-20)30-39-24(17-41-28-25(29(36)37)4-3-13-31-28)14-26(40-30)22-9-7-21(16-33)8-10-22/h3-13,18,24,26,30,33H,14-17H2,1-2H3,(H,32,35)(H,36,37)/t18-,24-,26+,30?/m0/s1.

What are the key properties of 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 580.66 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,6R)-2-[4-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6679642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).