tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate

C29H34INO4 — CID 68558007

IUPACtert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)COC(CI)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34INO4/c1-28(2,3)35-27(32)31-26(20-33-19-23-13-7-4-8-14-23)21-34-29(22-30,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26H,19-22H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyIHUXMSNDWNALFV-SANMLTNESA-N
MW587.50 g/mol
LogP6.49
Rot. Bonds11

About tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 68558007) has the molecular formula C29H34INO4 and a molecular weight of 587.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID68558007
Molecular FormulaC29H34INO4
Molecular Weight587.50 g/mol
Exact Mass587.15
IUPAC Nametert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)COC(CI)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34INO4/c1-28(2,3)35-27(32)31-26(20-33-19-23-13-7-4-8-14-23)21-34-29(22-30,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26H,19-22H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyIHUXMSNDWNALFV-SANMLTNESA-N
XLogP6.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
CID 11466597
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154
tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate
CID 174718495
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate (CID 68558007) is tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)COC(CI)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is IHUXMSNDWNALFV-SANMLTNESA-N. The full InChI is InChI=1S/C29H34INO4/c1-28(2,3)35-27(32)31-26(20-33-19-23-13-7-4-8-14-23)21-34-29(22-30,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26H,19-22H2,1-3H3,(H,31,32)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 587.50 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 68558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).