(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C29H41N3O6S — CID 70054498

About (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 70054498) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 70054498
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)O)cc1
• InChI: InChI=1S/C29H41N3O6S/c1-20(2)31(21(3)4)17-18-38-24-12-10-23(11-13-24)19-26(29(34)35)30-28(33)27-7-6-16-32(27)39(36,37)25-14-8-22(5)9-15-25/h8-15,20-21,26-27H,6-7,16-19H2,1-5H3,(H,30,33)(H,34,35)/t26-,27-/m0/s1
• InChIKey: OHMPDMGAMOIMRP-SVBPBHIXSA-N
• XLogP: 3.46
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 70054498) is (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is OHMPDMGAMOIMRP-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-20(2)31(21(3)4)17-18-38-24-12-10-23(11-13-24)19-26(29(34)35)30-28(33)27-7-6-16-32(27)39(36,37)25-14-8-22(5)9-15-25/h8-15,20-21,26-27H,6-7,16-19H2,1-5H3,(H,30,33)(H,34,35)/t26-,27-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 559.73 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70054498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).