benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate

C32H39NO6Si — CID 160866641

IUPACbenzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate
SMILESCC1(C)OC[C@@H](C(=O)N[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C32H39NO6Si/c1-31(2,3)40(25-17-11-7-12-18-25,26-19-13-8-14-20-26)38-22-27(30(35)36-21-24-15-9-6-10-16-24)33-29(34)28-23-37-32(4,5)39-28/h6-20,27-28H,21-23H2,1-5H3,(H,33,34)/t27-,28-/m0/s1
InChIKeyTZTJVQTXUJIGDT-NSOVKSMOSA-N
MW561.75 g/mol
LogP3.94
Rot. Bonds10

About benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate

benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate (PubChem CID 160866641) has the molecular formula C32H39NO6Si and a molecular weight of 561.75 g/mol. Its IUPAC name is benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate
PubChem CID160866641
Molecular FormulaC32H39NO6Si
Molecular Weight561.75 g/mol
Exact Mass561.25
IUPAC Namebenzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate
SMILESCC1(C)OC[C@@H](C(=O)N[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C32H39NO6Si/c1-31(2,3)40(25-17-11-7-12-18-25,26-19-13-8-14-20-26)38-22-27(30(35)36-21-24-15-9-6-10-16-24)33-29(34)28-23-37-32(4,5)39-28/h6-20,27-28H,21-23H2,1-5H3,(H,33,34)/t27-,28-/m0/s1
InChIKeyTZTJVQTXUJIGDT-NSOVKSMOSA-N
XLogP3.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate (CID 160866641) is benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate is CC1(C)OC[C@@H](C(=O)N[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate?
The InChIKey is TZTJVQTXUJIGDT-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H39NO6Si/c1-31(2,3)40(25-17-11-7-12-18-25,26-19-13-8-14-20-26)38-22-27(30(35)36-21-24-15-9-6-10-16-24)33-29(34)28-23-37-32(4,5)39-28/h6-20,27-28H,21-23H2,1-5H3,(H,33,34)/t27-,28-/m0/s1.
What are the key properties of benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate?
benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate has a molecular weight of 561.75 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 160866641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).