methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate

C30H43NO7Si — CID 11432920

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43NO7Si/c1-28(2,3)37-26(33)31(27(34)38-29(4,5)6)24(25(32)35-10)21-36-39(30(7,8)9,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h11-20,24H,21H2,1-10H3/t24-/m0/s1
InChIKeyHWYKFAPDKCRIGS-DEOSSOPVSA-N
MW557.76 g/mol
LogP5.28
Rot. Bonds7

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate (PubChem CID 11432920) has the molecular formula C30H43NO7Si and a molecular weight of 557.76 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate
PubChem CID11432920
Molecular FormulaC30H43NO7Si
Molecular Weight557.76 g/mol
Exact Mass557.28
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43NO7Si/c1-28(2,3)37-26(33)31(27(34)38-29(4,5)6)24(25(32)35-10)21-36-39(30(7,8)9,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h11-20,24H,21H2,1-10H3/t24-/m0/s1
InChIKeyHWYKFAPDKCRIGS-DEOSSOPVSA-N
XLogP5.28
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate (CID 11432920) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate is COC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate?
The InChIKey is HWYKFAPDKCRIGS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H43NO7Si/c1-28(2,3)37-26(33)31(27(34)38-29(4,5)6)24(25(32)35-10)21-36-39(30(7,8)9,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h11-20,24H,21H2,1-10H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate has a molecular weight of 557.76 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[tert-butyl(diphenyl)silyl]oxypropanoate is sourced from PubChem (CID 11432920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).