2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C32H31NO5S — CID 6701542

About 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701542) has the molecular formula C32H31NO5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701542
• Molecular Formula: C32H31NO5S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H31NO5S/c33-18-25-5-1-2-6-27(25)22-13-15-24(16-14-22)32-37-26(20-39-30-8-4-3-7-28(30)31(35)36)17-29(38-32)23-11-9-21(19-34)10-12-23/h1-16,26,29,32,34H,17-20,33H2,(H,35,36)/t26-,29+,32+/m1/s1
• InChIKey: FRMFXIRXLMJGTP-NUAIVLOPSA-N
• XLogP: 6.34
• TPSA: 102.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701542) is 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FRMFXIRXLMJGTP-NUAIVLOPSA-N. The full InChI is InChI=1S/C32H31NO5S/c33-18-25-5-1-2-6-27(25)22-13-15-24(16-14-22)32-37-26(20-39-30-8-4-3-7-28(30)31(35)36)17-29(38-32)23-11-9-21(19-34)10-12-23/h1-16,26,29,32,34H,17-20,33H2,(H,35,36)/t26-,29+,32+/m1/s1.

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

2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 541.67 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).