(2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane

C56H76N2O7 — CID 159030870

About (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane

(2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane (PubChem CID 159030870) has the molecular formula C56H76N2O7 and a molecular weight of 889.23 g/mol. Its IUPAC name is (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane.

Molecular Properties

• Compound Name: (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane
• PubChem CID: 159030870
• Molecular Formula: C56H76N2O7
• Molecular Weight: 889.23 g/mol
• Exact Mass: 888.57
• IUPAC Name: (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane
• SMILES: C=C[C@@H](C)Cc1ccccc1.CNOC.CON(C)C(=O)[C@@H](C)Cc1ccccc1.C[C@@H](Cc1ccccc1)C(=O)O.C[C@@H](Cc1ccccc1)[C@H]1CO1.C[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C12H17NO2.C11H14O.C11H14.C10H12O2.C10H12O.C2H7NO/c1-10(12(14)13(2)15-3)9-11-7-5-4-6-8-11;1-9(11-8-12-11)7-10-5-3-2-4-6-10;1-3-10(2)9-11-7-5-4-6-8-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-9(8-11)7-10-5-3-2-4-6-10;1-3-4-2/h4-8,10H,9H2,1-3H3;2-6,9,11H,7-8H2,1H3;3-8,10H,1,9H2,2H3;2-6,8H,7H2,1H3,(H,11,12);2-6,8-9H,7H2,1H3;3H,1-2H3/t10-;9-,11+;10-;8-;9-;/m00100./s1
• InChIKey: JUWDGQQVQSULBB-HJABUPDKSA-N
• XLogP: 10.98
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.23
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane?

The IUPAC name of (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane (CID 159030870) is (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane.

What is the SMILES notation for (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane?

The canonical SMILES for (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane is C=C[C@@H](C)Cc1ccccc1.CNOC.CON(C)C(=O)[C@@H](C)Cc1ccccc1.C[C@@H](Cc1ccccc1)C(=O)O.C[C@@H](Cc1ccccc1)[C@H]1CO1.C[C@H](C=O)Cc1ccccc1.

What is the InChIKey of (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane?

The InChIKey is JUWDGQQVQSULBB-HJABUPDKSA-N. The full InChI is InChI=1S/C12H17NO2.C11H14O.C11H14.C10H12O2.C10H12O.C2H7NO/c1-10(12(14)13(2)15-3)9-11-7-5-4-6-8-11;1-9(11-8-12-11)7-10-5-3-2-4-6-10;1-3-10(2)9-11-7-5-4-6-8-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-9(8-11)7-10-5-3-2-4-6-10;1-3-4-2/h4-8,10H,9H2,1-3H3;2-6,9,11H,7-8H2,1H3;3-8,10H,1,9H2,2H3;2-6,8H,7H2,1H3,(H,11,12);2-6,8-9H,7H2,1H3;3H,1-2H3/t10-;9-,11+;10-;8-;9-;/m00100./s1.

What are the key properties of (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane?

(2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane has a molecular weight of 889.23 g/mol, XLogP of 10.98, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methoxy-N,2-dimethyl-3-phenylpropanamide;N-methoxymethanamine;[(2S)-2-methylbut-3-enyl]benzene;(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropanoic acid;(2S)-2-[(2S)-1-phenylpropan-2-yl]oxirane is sourced from PubChem (CID 159030870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).