tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate

C36H49NO4 — CID 10530892

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate
SMILESCCCCCCCCC[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H49NO4/c1-5-6-7-8-9-10-20-27-33(38)32(37-34(39)41-35(2,3)4)28-40-36(29-21-14-11-15-22-29,30-23-16-12-17-24-30)31-25-18-13-19-26-31/h11-19,21-26,32-33,38H,5-10,20,27-28H2,1-4H3,(H,37,39)/t32-,33+/m0/s1
InChIKeyPSEKCFXZPWGKPO-JHOUSYSJSA-N
MW559.79 g/mol
LogP8.39
Rot. Bonds16

About tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate (PubChem CID 10530892) has the molecular formula C36H49NO4 and a molecular weight of 559.79 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate
PubChem CID10530892
Molecular FormulaC36H49NO4
Molecular Weight559.79 g/mol
Exact Mass559.37
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate
SMILESCCCCCCCCC[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H49NO4/c1-5-6-7-8-9-10-20-27-33(38)32(37-34(39)41-35(2,3)4)28-40-36(29-21-14-11-15-22-29,30-23-16-12-17-24-30)31-25-18-13-19-26-31/h11-19,21-26,32-33,38H,5-10,20,27-28H2,1-4H3,(H,37,39)/t32-,33+/m0/s1
InChIKeyPSEKCFXZPWGKPO-JHOUSYSJSA-N
XLogP8.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Morpholinecarboxylic acid, (4-(2-(((1,1-dimethylethoxy)carbonyl)amino)-4-((3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)amino)-3-hydroxybutyl)phenyl)methyl ester, (2R-(1(2S*,3R*),2R*,3S*))-
CID 463292
[(1S,2R)-1-Benzyl-3-((R)-2-cyclohexylcarbamoylmethyl-3,3-dimethyl-butanoylamino)-2-hydroxy-propyl]-carbamic acid benzyl ester
CID 466611
benzyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455714
dibenzyl ((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 10393187
N-carbobenzoxy-L-phenylalanilol
CID 853481
Carbamic acid, N-(1-benzyl-2-hydroxyethyl)-, benzyl ester
CID 52361
[(1S,2S,3S,4S)-1-Benzyl-4-((S)-2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-hydroxy-2-hydroxymethyl-5-phenyl-pentyl]-carbamic acid tert-butyl ester
CID 489772
Benzyl hydrogen (1-hydroxy-3-phenylpropan-2-yl)carbonimidate
CID 736170
Benzyl ((2S,3R)-4-(N-benzylacetamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 44464160
2-(t-Butyloxycarbonyl)amino-4S-hydroxy-5S-(benzyloxycarbonyl)amino-1,6-diphenyl-2-azahexane
CID 464759
N-Cbz-L-threonine Benzyl Ester
CID 5033207
dibenzyl ((2S,3S,5S)-3-hydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 460972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate (CID 10530892) is tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate is CCCCCCCCC[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate?
The InChIKey is PSEKCFXZPWGKPO-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H49NO4/c1-5-6-7-8-9-10-20-27-33(38)32(37-34(39)41-35(2,3)4)28-40-36(29-21-14-11-15-22-29,30-23-16-12-17-24-30)31-25-18-13-19-26-31/h11-19,21-26,32-33,38H,5-10,20,27-28H2,1-4H3,(H,37,39)/t32-,33+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate has a molecular weight of 559.79 g/mol, XLogP of 8.39, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate is sourced from PubChem (CID 10530892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).