methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate

C27H45NO5Si — CID 15320781

About methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate

methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate (PubChem CID 15320781) has the molecular formula C27H45NO5Si and a molecular weight of 491.75 g/mol. Its IUPAC name is methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate.

Molecular Properties

• Compound Name: methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate
• PubChem CID: 15320781
• Molecular Formula: C27H45NO5Si
• Molecular Weight: 491.75 g/mol
• Exact Mass: 491.31
• IUPAC Name: methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate
• SMILES: C=C(C[C@@H]([C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
• InChI: InChI=1S/C27H45NO5Si/c1-11-32-27(30)28(18-24-15-13-12-14-16-24)25(17-22(8)26(29)31-10)23(9)33-34(19(2)3,20(4)5)21(6)7/h12-16,19-21,23,25H,8,11,17-18H2,1-7,9-10H3/t23-,25-/m0/s1
• InChIKey: KHEGLKOMGFPLFU-ZCYQVOJMSA-N
• XLogP: 6.71
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.75
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate?

The IUPAC name of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate (CID 15320781) is methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate.

What is the SMILES notation for methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate?

The canonical SMILES for methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate is C=C(C[C@@H]([C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)N(Cc1ccccc1)C(=O)OCC)C(=O)OC.

What is the InChIKey of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate?

The InChIKey is KHEGLKOMGFPLFU-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H45NO5Si/c1-11-32-27(30)28(18-24-15-13-12-14-16-24)25(17-22(8)26(29)31-10)23(9)33-34(19(2)3,20(4)5)21(6)7/h12-16,19-21,23,25H,8,11,17-18H2,1-7,9-10H3/t23-,25-/m0/s1.

What are the key properties of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate?

methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate has a molecular weight of 491.75 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-5-tri(propan-2-yl)silyloxyhexanoate is sourced from PubChem (CID 15320781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).