tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate

C28H41NO6Si — CID 11203105

IUPACtri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)[Si](OCOC(=O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C28H41NO6Si/c1-21(2)36(22(3)4,23(5)6)35-20-34-27(30)26(19-32-17-24-13-9-7-10-14-24)29-28(31)33-18-25-15-11-8-12-16-25/h7-16,21-23,26H,17-20H2,1-6H3,(H,29,31)/t26-/m0/s1
InChIKeyHJUXUJKRRNHWGA-SANMLTNESA-N
MW515.72 g/mol
LogP6.19
Rot. Bonds14

About tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate

tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11203105) has the molecular formula C28H41NO6Si and a molecular weight of 515.72 g/mol. Its IUPAC name is tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11203105
Molecular FormulaC28H41NO6Si
Molecular Weight515.72 g/mol
Exact Mass515.27
IUPAC Nametri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)[Si](OCOC(=O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C28H41NO6Si/c1-21(2)36(22(3)4,23(5)6)35-20-34-27(30)26(19-32-17-24-13-9-7-10-14-24)29-28(31)33-18-25-15-11-8-12-16-25/h7-16,21-23,26H,17-20H2,1-6H3,(H,29,31)/t26-/m0/s1
InChIKeyHJUXUJKRRNHWGA-SANMLTNESA-N
XLogP6.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234
N-(benzyloxycarbonyl)-O-benzyl-L-serine
CID 89390
N-((Phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-serine
CID 6993425
(R)-3-(benzyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 2733693
Valaciclovir Impurity 37
CID 2364839
N-Cbz-L-threonine Benzyl Ester
CID 5033207
N-[benzoxycarbonyl]-O-[tert-butyl]-L-serine
CID 102670
N-alfa-Cbz-O-t-butyl-D-serine
CID 1715619
Benzyl N-benzyloxycarbonylglycinate
CID 79648
Z-L-Thr(OBzl)-OH
CID 14236267
Z-Ser(tBu)-OH
CID 1715617

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate (CID 11203105) is tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate is CC(C)[Si](OCOC(=O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HJUXUJKRRNHWGA-SANMLTNESA-N. The full InChI is InChI=1S/C28H41NO6Si/c1-21(2)36(22(3)4,23(5)6)35-20-34-27(30)26(19-32-17-24-13-9-7-10-14-24)29-28(31)33-18-25-15-11-8-12-16-25/h7-16,21-23,26H,17-20H2,1-6H3,(H,29,31)/t26-/m0/s1.
What are the key properties of tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate?
tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 515.72 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyloxymethyl (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11203105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).