methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

C25H30F3NO4Si — CID 162419750

About methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (PubChem CID 162419750) has the molecular formula C25H30F3NO4Si and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
• PubChem CID: 162419750
• Molecular Formula: C25H30F3NO4Si
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.19
• IUPAC Name: methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
• SMILES: C=CC[Si](C)(C)c1ccc([C@H](CC(=O)OC)NC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)cc1
• InChI: InChI=1S/C25H30F3NO4Si/c1-6-16-34(4,5)20-14-12-18(13-15-20)21(17-22(30)32-2)29-23(31)24(33-3,25(26,27)28)19-10-8-7-9-11-19/h6-15,21H,1,16-17H2,2-5H3,(H,29,31)/t21-,24+/m0/s1
• InChIKey: KPYFQJGUECVHSU-XUZZJYLKSA-N
• XLogP: 4.61
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?

The IUPAC name of methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (CID 162419750) is methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?

The canonical SMILES for methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is C=CC[Si](C)(C)c1ccc([C@H](CC(=O)OC)NC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)cc1.

What is the InChIKey of methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?

The InChIKey is KPYFQJGUECVHSU-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H30F3NO4Si/c1-6-16-34(4,5)20-14-12-18(13-15-20)21(17-22(30)32-2)29-23(31)24(33-3,25(26,27)28)19-10-8-7-9-11-19/h6-15,21H,1,16-17H2,2-5H3,(H,29,31)/t21-,24+/m0/s1.

What are the key properties of methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?

methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate has a molecular weight of 493.60 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[4-[dimethyl(prop-2-enyl)silyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 162419750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).