tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H35N3O5 — CID 102505974

About tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 102505974) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 102505974
• Molecular Formula: C22H35N3O5
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CONCC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H35N3O5/c1-15(2)12-17(19(26)14-23-29-6)24-20(27)18(13-16-10-8-7-9-11-16)25-21(28)30-22(3,4)5/h7-11,15,17-18,23H,12-14H2,1-6H3,(H,24,27)(H,25,28)/t17-,18-/m0/s1
• InChIKey: SWHOPWGIRUUBKG-ROUUACIJSA-N
• XLogP: 2.37
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	2.37
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)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 102505974) is tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CONCC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SWHOPWGIRUUBKG-ROUUACIJSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-15(2)12-17(19(26)14-23-29-6)24-20(27)18(13-16-10-8-7-9-11-16)25-21(28)30-22(3,4)5/h7-11,15,17-18,23H,12-14H2,1-6H3,(H,24,27)(H,25,28)/t17-,18-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 102505974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).