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

C31H33NO8S — CID 6677813

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

2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6677813) has the molecular formula C31H33NO8S and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6677813
• Molecular Formula: C31H33NO8S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.19
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H33NO8S/c33-18-20-9-11-21(12-10-20)26-17-24(19-41-27-6-2-1-5-25(27)30(37)38)39-31(40-26)22-13-15-23(16-14-22)32-28(34)7-3-4-8-29(35)36/h1-2,5-6,9-16,24,26,31,33H,3-4,7-8,17-19H2,(H,32,34)(H,35,36)(H,37,38)/t24-,26+,31+/m0/s1
• InChIKey: FPZJTVVSBFQRIL-UZXRVZLOSA-N
• XLogP: 5.80
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6677813) is 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FPZJTVVSBFQRIL-UZXRVZLOSA-N. The full InChI is InChI=1S/C31H33NO8S/c33-18-20-9-11-21(12-10-20)26-17-24(19-41-27-6-2-1-5-25(27)30(37)38)39-31(40-26)22-13-15-23(16-14-22)32-28(34)7-3-4-8-29(35)36/h1-2,5-6,9-16,24,26,31,33H,3-4,7-8,17-19H2,(H,32,34)(H,35,36)(H,37,38)/t24-,26+,31+/m0/s1.

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

2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 579.67 g/mol, XLogP of 5.80, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[4-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6677813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).