3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

C24H31NO8S2 — CID 19598038

About 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19598038) has the molecular formula C24H31NO8S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
• PubChem CID: 19598038
• Molecular Formula: C24H31NO8S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
• SMILES: COc1ccc(/C=C/CCCCOc2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2CCC(=O)O)cc1
• InChI: InChI=1S/C24H31NO8S2/c1-32-20-14-12-19(13-15-20)9-6-4-5-7-18-33-23-11-8-10-22(21(23)16-17-24(26)27)25(34(2,28)29)35(3,30)31/h6,8-15H,4-5,7,16-18H2,1-3H3,(H,26,27)/b9-6+
• InChIKey: MAEBOTZTLVSCNW-RMKNXTFCSA-N
• XLogP: 3.70
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19598038) is 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2CCC(=O)O)cc1.

What is the InChIKey of 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The InChIKey is MAEBOTZTLVSCNW-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H31NO8S2/c1-32-20-14-12-19(13-15-20)9-6-4-5-7-18-33-23-11-8-10-22(21(23)16-17-24(26)27)25(34(2,28)29)35(3,30)31/h6,8-15H,4-5,7,16-18H2,1-3H3,(H,26,27)/b9-6+.

What are the key properties of 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 3.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19598038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).