benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate

C25H39N3O6 — CID 46210859

About benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate (PubChem CID 46210859) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
• PubChem CID: 46210859
• Molecular Formula: C25H39N3O6
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.28
• IUPAC Name: benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C25H39N3O6/c1-15(2)19(27-22(30)20(16(3)4)28-24(32)34-25(6,7)8)21(29)26-17(5)23(31)33-14-18-12-10-9-11-13-18/h9-13,15-17,19-20H,14H2,1-8H3,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-/m0/s1
• InChIKey: MORKHAHSFLKJKZ-IHPCNDPISA-N
• XLogP: 2.92
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate (CID 46210859) is benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C.

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

The InChIKey is MORKHAHSFLKJKZ-IHPCNDPISA-N. The full InChI is InChI=1S/C25H39N3O6/c1-15(2)19(27-22(30)20(16(3)4)28-24(32)34-25(6,7)8)21(29)26-17(5)23(31)33-14-18-12-10-9-11-13-18/h9-13,15-17,19-20H,14H2,1-8H3,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-/m0/s1.

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

benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate has a molecular weight of 477.60 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 46210859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).