benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate

C27H43N3O8 — CID 58903925

About benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate

benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate (PubChem CID 58903925) has the molecular formula C27H43N3O8 and a molecular weight of 537.65 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
• PubChem CID: 58903925
• Molecular Formula: C27H43N3O8
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.31
• IUPAC Name: benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)NCCN(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H43N3O8/c1-25(2,3)36-22(32)28-15-16-30(24(34)38-27(7,8)9)17-20(29-23(33)37-26(4,5)6)21(31)35-18-19-13-11-10-12-14-19/h10-14,20H,15-18H2,1-9H3,(H,28,32)(H,29,33)/t20-/m1/s1
• InChIKey: OYDADMRGNHLXMJ-HXUWFJFHSA-N
• XLogP: 4.38
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?

The IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate (CID 58903925) is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate.

What is the SMILES notation for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?

The canonical SMILES for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate is CC(C)(C)OC(=O)NCCN(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?

The InChIKey is OYDADMRGNHLXMJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H43N3O8/c1-25(2,3)36-22(32)28-15-16-30(24(34)38-27(7,8)9)17-20(29-23(33)37-26(4,5)6)21(31)35-18-19-13-11-10-12-14-19/h10-14,20H,15-18H2,1-9H3,(H,28,32)(H,29,33)/t20-/m1/s1.

What are the key properties of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?

benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate has a molecular weight of 537.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate is sourced from PubChem (CID 58903925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).