benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate

C26H32F2N2O6 — CID 118288437

About benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate (PubChem CID 118288437) has the molecular formula C26H32F2N2O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
• PubChem CID: 118288437
• Molecular Formula: C26H32F2N2O6
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.22
• IUPAC Name: benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H32F2N2O6/c1-26(2,3)36-25(33)30-20(15-14-18-10-6-4-7-11-18)22(31)29-21(17-35-24(27)28)23(32)34-16-19-12-8-5-9-13-19/h4-13,20-21,24H,14-17H2,1-3H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1
• InChIKey: XKORDJRTPMBISJ-SFTDATJTSA-N
• XLogP: 3.98
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate (CID 118288437) is benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate is CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate?

The InChIKey is XKORDJRTPMBISJ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H32F2N2O6/c1-26(2,3)36-25(33)30-20(15-14-18-10-6-4-7-11-18)22(31)29-21(17-35-24(27)28)23(32)34-16-19-12-8-5-9-13-19/h4-13,20-21,24H,14-17H2,1-3H3,(H,29,31)(H,30,33)/t20-,21-/m0/s1.

What are the key properties of benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate?

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate has a molecular weight of 506.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate is sourced from PubChem (CID 118288437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).