(2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one

C23H35NO4 — CID 159517071

About (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one

(2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one (PubChem CID 159517071) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
• PubChem CID: 159517071
• Molecular Formula: C23H35NO4
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.26
• IUPAC Name: (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
• SMILES: CN[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C13H16O2.C10H19NO2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11;1-7(2)5-8(11-4)9(12)10(3)6-13-10/h3-7,10H,8-9H2,1-2H3;7-8,11H,5-6H2,1-4H3/t10-,13+;8-,10+/m00/s1
• InChIKey: MBIJHYKESHLQTD-KZBQLIIGSA-N
• XLogP: 3.20
• TPSA: 71.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
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 (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?

The IUPAC name of (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one (CID 159517071) is (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one.

What is the SMILES notation for (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?

The canonical SMILES for (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one is CN[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?

The InChIKey is MBIJHYKESHLQTD-KZBQLIIGSA-N. The full InChI is InChI=1S/C13H16O2.C10H19NO2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11;1-7(2)5-8(11-4)9(12)10(3)6-13-10/h3-7,10H,8-9H2,1-2H3;7-8,11H,5-6H2,1-4H3/t10-,13+;8-,10+/m00/s1.

What are the key properties of (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?

(2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one has a molecular weight of 389.54 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 159517071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).