4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C31H34N2O8S — CID 6704639

About 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6704639) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6704639
• Molecular Formula: C31H34N2O8S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.20
• IUPAC Name: 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)cc1
• InChI: InChI=1S/C31H34N2O8S/c1-3-39-27(35)16-32-31(38)33-24-12-8-23(9-13-24)30-40-26(18-42-25-14-10-22(11-15-25)29(36)37)19(2)28(41-30)21-6-4-20(17-34)5-7-21/h4-15,19,26,28,30,34H,3,16-18H2,1-2H3,(H,36,37)(H2,32,33,38)/t19-,26+,28?,30+/m0/s1
• InChIKey: GGSYJSWWVHGDQX-CNWYOHGUSA-N
• XLogP: 5.15
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6704639) is 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)cc1.

What is the InChIKey of 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is GGSYJSWWVHGDQX-CNWYOHGUSA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-3-39-27(35)16-32-31(38)33-24-12-8-23(9-13-24)30-40-26(18-42-25-14-10-22(11-15-25)29(36)37)19(2)28(41-30)21-6-4-20(17-34)5-7-21/h4-15,19,26,28,30,34H,3,16-18H2,1-2H3,(H,36,37)(H2,32,33,38)/t19-,26+,28?,30+/m0/s1.

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

4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 594.69 g/mol, XLogP of 5.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6704639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).