methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate

C28H39NO6Si — CID 162417428

IUPACmethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
SMILESCOC(=O)C([C@@H](c1ccccc1)[Si](C)(C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO6Si/c1-27(2,3)34-25(31)29(26(32)35-28(4,5)6)22(24(30)33-7)23(20-16-12-10-13-17-20)36(8,9)21-18-14-11-15-19-21/h10-19,22-23H,1-9H3/t22?,23-/m1/s1
InChIKeyLIKZXTTWYPGVSH-OZAIVSQSSA-N
MW513.71 g/mol
LogP5.64
Rot. Bonds6

About methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate

methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate (PubChem CID 162417428) has the molecular formula C28H39NO6Si and a molecular weight of 513.71 g/mol. Its IUPAC name is methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
PubChem CID162417428
Molecular FormulaC28H39NO6Si
Molecular Weight513.71 g/mol
Exact Mass513.25
IUPAC Namemethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate
SMILESCOC(=O)C([C@@H](c1ccccc1)[Si](C)(C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO6Si/c1-27(2,3)34-25(31)29(26(32)35-28(4,5)6)22(24(30)33-7)23(20-16-12-10-13-17-20)36(8,9)21-18-14-11-15-19-21/h10-19,22-23H,1-9H3/t22?,23-/m1/s1
InChIKeyLIKZXTTWYPGVSH-OZAIVSQSSA-N
XLogP5.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Boc-N-Me-Phe-OH
CID 7010602
2-{[(Tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
CID 5240609
1,1-Dimethylethyl (4S)-2,5-dioxo-4-(phenylmethyl)-3-oxazolidinecarboxylate
CID 10935183
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
N-Boc-N-methyl-D-phenylalanine
CID 7015127
(S)-Methyl 3-([1,1'-biphenyl]-4-yl)-2-((tert-butoxycarbonyl)amino)propanoate
CID 10286882
(Boc-Phe)2O
CID 10791872
(s)-N-(3-bromopropyl)-N-(t-butoxycarbonyl)-phenylalaninate ethyl ester
CID 11327443
ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 11406914
(4S)-N-Boc-4-phenylmethyloxazolidin-5-one
CID 11482799
(4R)-4-benzyl-3-[(2R,3E)-2-benzyl-5-(trimethylsilyl)pent-3-enoyl]-1,3-oxazolidin-2-one
CID 11495484

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate (CID 162417428) is methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate is COC(=O)C([C@@H](c1ccccc1)[Si](C)(C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
The InChIKey is LIKZXTTWYPGVSH-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H39NO6Si/c1-27(2,3)34-25(31)29(26(32)35-28(4,5)6)22(24(30)33-7)23(20-16-12-10-13-17-20)36(8,9)21-18-14-11-15-19-21/h10-19,22-23H,1-9H3/t22?,23-/m1/s1.
What are the key properties of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate?
methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate has a molecular weight of 513.71 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-3-phenylpropanoate is sourced from PubChem (CID 162417428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).