2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C29H30N2O8S — CID 6704655

About 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6704655) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6704655
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CSc1ncccc1C(=O)O
• InChI: InChI=1S/C29H30N2O8S/c1-17-23(16-40-27-22(28(36)37)3-2-14-30-27)38-29(39-26(17)19-6-4-18(15-32)5-7-19)20-8-10-21(11-9-20)31-24(33)12-13-25(34)35/h2-11,14,17,23,26,29,32H,12-13,15-16H2,1H3,(H,31,33)(H,34,35)(H,36,37)/t17-,23+,26?,29+/m0/s1
• InChIKey: SCABEDVCTLRSSK-VZSYVTPZSA-N
• XLogP: 4.66
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6704655) is 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CSc1ncccc1C(=O)O.

What is the InChIKey of 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is SCABEDVCTLRSSK-VZSYVTPZSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-17-23(16-40-27-22(28(36)37)3-2-14-30-27)38-29(39-26(17)19-6-4-18(15-32)5-7-19)20-8-10-21(11-9-20)31-24(33)12-13-25(34)35/h2-11,14,17,23,26,29,32H,12-13,15-16H2,1H3,(H,31,33)(H,34,35)(H,36,37)/t17-,23+,26?,29+/m0/s1.

What are the key properties of 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 566.63 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,5R,6R)-2-[4-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6704655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).