3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid

C27H30N2O6S — CID 58792135

About 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid

3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid (PubChem CID 58792135) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
• PubChem CID: 58792135
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Oc3ccc(CCC(=O)O)cc3)cc2)C(=O)N(C)C)cc1
• InChI: InChI=1S/C27H30N2O6S/c1-19-4-15-24(16-5-19)36(33,34)28-25(27(32)29(2)3)18-21-8-13-23(14-9-21)35-22-11-6-20(7-12-22)10-17-26(30)31/h4-9,11-16,25,28H,10,17-18H2,1-3H3,(H,30,31)/t25-/m0/s1
• InChIKey: XGLVXXWRTQUNBQ-VWLOTQADSA-N
• XLogP: 3.78
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid (CID 58792135) is 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Oc3ccc(CCC(=O)O)cc3)cc2)C(=O)N(C)C)cc1.

What is the InChIKey of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?

The InChIKey is XGLVXXWRTQUNBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-19-4-15-24(16-5-19)36(33,34)28-25(27(32)29(2)3)18-21-8-13-23(14-9-21)35-22-11-6-20(7-12-22)10-17-26(30)31/h4-9,11-16,25,28H,10,17-18H2,1-3H3,(H,30,31)/t25-/m0/s1.

What are the key properties of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?

3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid has a molecular weight of 510.61 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 58792135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).