tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate

C35H59NO7 — CID 134830505

IUPACtert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate
SMILESCCCCCCCCCCCCCCC(=O)[C@H](OCc1ccccc1)[C@H](COC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H59NO7/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)31(40-26-28-23-20-19-21-24-28)29(36-32(38)42-34(2,3)4)27-41-33(39)43-35(5,6)7/h19-21,23-24,29,31H,8-18,22,25-27H2,1-7H3,(H,36,38)/t29-,31+/m0/s1
InChIKeyKWKALUQQNLPYRY-IGYGKHONSA-N
MW605.86 g/mol
LogP9.08
Rot. Bonds21

About tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate

tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate (PubChem CID 134830505) has the molecular formula C35H59NO7 and a molecular weight of 605.86 g/mol. Its IUPAC name is tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate
PubChem CID134830505
Molecular FormulaC35H59NO7
Molecular Weight605.86 g/mol
Exact Mass605.43
IUPAC Nametert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate
SMILESCCCCCCCCCCCCCCC(=O)[C@H](OCc1ccccc1)[C@H](COC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H59NO7/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)31(40-26-28-23-20-19-21-24-28)29(36-32(38)42-34(2,3)4)27-41-33(39)43-35(5,6)7/h19-21,23-24,29,31H,8-18,22,25-27H2,1-7H3,(H,36,38)/t29-,31+/m0/s1
InChIKeyKWKALUQQNLPYRY-IGYGKHONSA-N
XLogP9.08
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl[(2R,3S)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl]carbamate
CID 44193925
Acetic acid cyclohexylcarbamoyl-phenyl-methyl ester
CID 646446
tert-butyl N-(1-phenylmethoxyhexadecan-2-yl)carbamate
CID 44373569
Glycine, N-((phenylmethoxy)carbonyl)-, 2-((1-oxodecyl)amino)-1-(((1-oxodecyl)amino)methyl)ethyl ester
CID 3071721
Glycine, N-((phenylmethoxy)carbonyl)-, 2-((1-oxohexadecyl)amino)-1-(((1-oxohexadecyl)amino)methyl)ethyl ester
CID 3071722
Cbz-Val-D-OLeu-D-Val-OtBu
CID 45267947
[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate
CID 45267949
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate
CID 45270508
N-tert-butoxycarbonylphenylalanine benzyl ester
CID 128332
N6-[(Phenylmethoxy)carbonyl]-L-lysine 1,1-dimethylethyl ester
CID 1581102
tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-5-oxo-6-(trifluoromethyl)tetrahydro-2H-pyran-3-yl)carbamate
CID 129076816
tert-butyl N-[6-(benzyloxy)-3-oxohexyl]carbamate
CID 165467894

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate?
The IUPAC name of tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate (CID 134830505) is tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate.
What is the SMILES notation for tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate?
The canonical SMILES for tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate is CCCCCCCCCCCCCCC(=O)[C@H](OCc1ccccc1)[C@H](COC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate?
The InChIKey is KWKALUQQNLPYRY-IGYGKHONSA-N. The full InChI is InChI=1S/C35H59NO7/c1-8-9-10-11-12-13-14-15-16-17-18-22-25-30(37)31(40-26-28-23-20-19-21-24-28)29(36-32(38)42-34(2,3)4)27-41-33(39)43-35(5,6)7/h19-21,23-24,29,31H,8-18,22,25-27H2,1-7H3,(H,36,38)/t29-,31+/m0/s1.
What are the key properties of tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate?
tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate has a molecular weight of 605.86 g/mol, XLogP of 9.08, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate is sourced from PubChem (CID 134830505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).