2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid

C26H32ClNO8S — CID 133081772

About 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid

2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid (PubChem CID 133081772) has the molecular formula C26H32ClNO8S and a molecular weight of 554.06 g/mol. Its IUPAC name is 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid
• PubChem CID: 133081772
• Molecular Formula: C26H32ClNO8S
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid
• SMILES: CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)NC(C)C(=O)O)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H32ClNO8S/c1-14(25(33)34)28-20(29)4-3-11-35-18-8-5-15(6-9-18)12-17-13-16(7-10-19(17)27)24-22(31)21(30)23(32)26(36-24)37-2/h5-10,13-14,21-24,26,30-32H,3-4,11-12H2,1-2H3,(H,28,29)(H,33,34)/t14?,21-,22?,23+,24+,26-/m1/s1
• InChIKey: VUYFWWIQZZDGJY-YTDDFWNUSA-N
• XLogP: 2.52
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid?

The IUPAC name of 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid (CID 133081772) is 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid.

What is the SMILES notation for 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid?

The canonical SMILES for 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid is CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)NC(C)C(=O)O)cc3)c2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid?

The InChIKey is VUYFWWIQZZDGJY-YTDDFWNUSA-N. The full InChI is InChI=1S/C26H32ClNO8S/c1-14(25(33)34)28-20(29)4-3-11-35-18-8-5-15(6-9-18)12-17-13-16(7-10-19(17)27)24-22(31)21(30)23(32)26(36-24)37-2/h5-10,13-14,21-24,26,30-32H,3-4,11-12H2,1-2H3,(H,28,29)(H,33,34)/t14?,21-,22?,23+,24+,26-/m1/s1.

What are the key properties of 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid?

2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid has a molecular weight of 554.06 g/mol, XLogP of 2.52, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanoylamino]propanoic acid is sourced from PubChem (CID 133081772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).