(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid

C27H44N2O7S — CID 54054083

About (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid

(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid (PubChem CID 54054083) has the molecular formula C27H44N2O7S and a molecular weight of 540.72 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
• PubChem CID: 54054083
• Molecular Formula: C27H44N2O7S
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
• SMILES: CCCCS(=O)(=O)N[C@@H](CCCc1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O
• InChI: InChI=1S/C27H44N2O7S/c1-5-6-20-37(33,34)28-24(25(30)31)9-7-8-21-10-12-23(13-11-21)35-19-16-22-14-17-29(18-15-22)26(32)36-27(2,3)4/h10-13,22,24,28H,5-9,14-20H2,1-4H3,(H,30,31)/t24-/m0/s1
• InChIKey: LUZQIHGILMZUFA-DEOSSOPVSA-N
• XLogP: 4.60
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid?

The IUPAC name of (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid (CID 54054083) is (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid.

What is the SMILES notation for (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid?

The canonical SMILES for (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid is CCCCS(=O)(=O)N[C@@H](CCCc1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid?

The InChIKey is LUZQIHGILMZUFA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H44N2O7S/c1-5-6-20-37(33,34)28-24(25(30)31)9-7-8-21-10-12-23(13-11-21)35-19-16-22-14-17-29(18-15-22)26(32)36-27(2,3)4/h10-13,22,24,28H,5-9,14-20H2,1-4H3,(H,30,31)/t24-/m0/s1.

What are the key properties of (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid?

(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid has a molecular weight of 540.72 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid is sourced from PubChem (CID 54054083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).