tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C24H41N3O5 — CID 10813492

About tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 10813492) has the molecular formula C24H41N3O5 and a molecular weight of 451.61 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10813492
• Molecular Formula: C24H41N3O5
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.30
• IUPAC Name: tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H41N3O5/c1-17(2)15-27(26-22(30)32-24(6,7)8)16-20(28)19(14-18-12-10-9-11-13-18)25-21(29)31-23(3,4)5/h9-13,17,19-20,28H,14-16H2,1-8H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
• InChIKey: VFNJZQZBIWRSRH-PMACEKPBSA-N
• XLogP: 3.88
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 10813492) is tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is VFNJZQZBIWRSRH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H41N3O5/c1-17(2)15-27(26-22(30)32-24(6,7)8)16-20(28)19(14-18-12-10-9-11-13-18)25-21(29)31-23(3,4)5/h9-13,17,19-20,28H,14-16H2,1-8H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 451.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10813492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).