tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid

C29H50N2O5Si — CID 67195011

IUPACtert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid
SMILESCN(C[C@H](CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)O)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C29H50N2O5Si/c1-28(2,3)31(26(32)33)24(20-30(7)27(34)35-21-23-13-11-10-12-14-23)19-22-15-17-25(18-16-22)36-37(8,9)29(4,5)6/h10-14,22,24-25H,15-21H2,1-9H3,(H,32,33)/t22?,24-,25?/m0/s1
InChIKeyXLIBVJXPRQPAPF-JYNIAERNSA-N
MW534.81 g/mol
LogP7.37
Rot. Bonds9

About tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid (PubChem CID 67195011) has the molecular formula C29H50N2O5Si and a molecular weight of 534.81 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid
PubChem CID67195011
Molecular FormulaC29H50N2O5Si
Molecular Weight534.81 g/mol
Exact Mass534.35
IUPAC Nametert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid
SMILESCN(C[C@H](CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)O)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C29H50N2O5Si/c1-28(2,3)31(26(32)33)24(20-30(7)27(34)35-21-23-13-11-10-12-14-23)19-22-15-17-25(18-16-22)36-37(8,9)29(4,5)6/h10-14,22,24-25H,15-21H2,1-9H3,(H,32,33)/t22?,24-,25?/m0/s1
InChIKeyXLIBVJXPRQPAPF-JYNIAERNSA-N
XLogP7.37
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
CID 68713569
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
CID 91459169
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl (1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 67585309
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid (CID 67195011) is tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid is CN(C[C@H](CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)N(C(=O)O)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid?
The InChIKey is XLIBVJXPRQPAPF-JYNIAERNSA-N. The full InChI is InChI=1S/C29H50N2O5Si/c1-28(2,3)31(26(32)33)24(20-30(7)27(34)35-21-23-13-11-10-12-14-23)19-22-15-17-25(18-16-22)36-37(8,9)29(4,5)6/h10-14,22,24-25H,15-21H2,1-9H3,(H,32,33)/t22?,24-,25?/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid has a molecular weight of 534.81 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 67195011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).