tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C23H32N2O5 — CID 138474502

About tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 138474502) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 138474502
• Molecular Formula: C23H32N2O5
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.23
• IUPAC Name: tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C23H32N2O5/c1-22(2,3)30-21(28)25-18(13-16-10-11-16)20(27)24-17(19(26)23(4)14-29-23)12-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,24,27)(H,25,28)/t17?,18-,23+/m0/s1
• InChIKey: YFSXHKIKHDGMNA-KICWZURGSA-N
• XLogP: 2.77
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 138474502) is tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YFSXHKIKHDGMNA-KICWZURGSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-22(2,3)30-21(28)25-18(13-16-10-11-16)20(27)24-17(19(26)23(4)14-29-23)12-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,24,27)(H,25,28)/t17?,18-,23+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 138474502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).