(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid

C24H40N2O7S — CID 10458660

About (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid (PubChem CID 10458660) has the molecular formula C24H40N2O7S and a molecular weight of 500.66 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
• PubChem CID: 10458660
• Molecular Formula: C24H40N2O7S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.26
• IUPAC Name: (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
• SMILES: CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCNC(=O)OC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C24H40N2O7S/c1-5-6-17-34(30,31)26-21(22(27)28)18-19-11-13-20(14-12-19)32-16-10-8-7-9-15-25-23(29)33-24(2,3)4/h11-14,21,26H,5-10,15-18H2,1-4H3,(H,25,29)(H,27,28)/t21-/m0/s1
• InChIKey: DNGGCGQOAHMAJP-NRFANRHFSA-N
• XLogP: 3.87
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid (CID 10458660) is (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCNC(=O)OC(C)(C)C)cc1)C(=O)O.

What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid?

The InChIKey is DNGGCGQOAHMAJP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H40N2O7S/c1-5-6-17-34(30,31)26-21(22(27)28)18-19-11-13-20(14-12-19)32-16-10-8-7-9-15-25-23(29)33-24(2,3)4/h11-14,21,26H,5-10,15-18H2,1-4H3,(H,25,29)(H,27,28)/t21-/m0/s1.

What are the key properties of (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid?

(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid has a molecular weight of 500.66 g/mol, XLogP of 3.87, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid is sourced from PubChem (CID 10458660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).