methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

C38H43NO6Si — CID 11787017

IUPACmethyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H43NO6Si/c1-38(2,3)46(32-21-13-7-14-22-32,33-23-15-8-16-24-33)45-29-34(39-37(41)44-28-31-19-11-6-12-20-31)35(25-26-36(40)42-4)43-27-30-17-9-5-10-18-30/h5-26,34-35H,27-29H2,1-4H3,(H,39,41)/b26-25+/t34-,35-/m0/s1
InChIKeyNHXPEPGJQYIVPU-GSBBDVAKSA-N
MW637.85 g/mol
LogP6.17
Rot. Bonds14

About methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 11787017) has the molecular formula C38H43NO6Si and a molecular weight of 637.85 g/mol. Its IUPAC name is methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
PubChem CID11787017
Molecular FormulaC38H43NO6Si
Molecular Weight637.85 g/mol
Exact Mass637.29
IUPAC Namemethyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H43NO6Si/c1-38(2,3)46(32-21-13-7-14-22-32,33-23-15-8-16-24-33)45-29-34(39-37(41)44-28-31-19-11-6-12-20-31)35(25-26-36(40)42-4)43-27-30-17-9-5-10-18-30/h5-26,34-35H,27-29H2,1-4H3,(H,39,41)/b26-25+/t34-,35-/m0/s1
InChIKeyNHXPEPGJQYIVPU-GSBBDVAKSA-N
XLogP6.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10918211
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
CID 140879359
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 66637053
benzyl N-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958127
benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958128
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The IUPAC name of methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (CID 11787017) is methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is COC(=O)/C=C/[C@H](OCc1ccccc1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
The InChIKey is NHXPEPGJQYIVPU-GSBBDVAKSA-N. The full InChI is InChI=1S/C38H43NO6Si/c1-38(2,3)46(32-21-13-7-14-22-32,33-23-15-8-16-24-33)45-29-34(39-37(41)44-28-31-19-11-6-12-20-31)35(25-26-36(40)42-4)43-27-30-17-9-5-10-18-30/h5-26,34-35H,27-29H2,1-4H3,(H,39,41)/b26-25+/t34-,35-/m0/s1.
What are the key properties of methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 637.85 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 11787017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).