tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate

C27H54N2O4Si — CID 70350035

IUPACtert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate
SMILESCC(C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CC1CCCCC1)C(=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H54N2O4Si/c1-19(2)21(24(30)29(9)25(31)32-26(3,4)5)18-23(33-34(10,11)27(6,7)8)22(28)17-20-15-13-12-14-16-20/h19-23H,12-18,28H2,1-11H3/t21-,22-,23-/m0/s1
InChIKeyVDEKMYYDTASKQS-VABKMULXSA-N
MW498.83 g/mol
LogP6.73
Rot. Bonds9

About tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate

tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate (PubChem CID 70350035) has the molecular formula C27H54N2O4Si and a molecular weight of 498.83 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate
PubChem CID70350035
Molecular FormulaC27H54N2O4Si
Molecular Weight498.83 g/mol
Exact Mass498.39
IUPAC Nametert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate
SMILESCC(C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CC1CCCCC1)C(=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H54N2O4Si/c1-19(2)21(24(30)29(9)25(31)32-26(3,4)5)18-23(33-34(10,11)27(6,7)8)22(28)17-20-15-13-12-14-16-20/h19-23H,12-18,28H2,1-11H3/t21-,22-,23-/m0/s1
InChIKeyVDEKMYYDTASKQS-VABKMULXSA-N
XLogP6.73
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
2-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropan-1-ol
CID 19966072
[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylbutan-2-yl]carbamic acid
CID 67852615
tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate
CID 67188506
tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-methylcarbamate
CID 154001260
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxo-4-(propan-2-ylamino)butyl]-N-methylcarbamate
CID 123313844
[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 72722862
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexylhex-4-enoate
CID 57108378
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate
CID 67189677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate (CID 70350035) is tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate is CC(C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CC1CCCCC1)C(=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate?
The InChIKey is VDEKMYYDTASKQS-VABKMULXSA-N. The full InChI is InChI=1S/C27H54N2O4Si/c1-19(2)21(24(30)29(9)25(31)32-26(3,4)5)18-23(33-34(10,11)27(6,7)8)22(28)17-20-15-13-12-14-16-20/h19-23H,12-18,28H2,1-11H3/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate?
tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate has a molecular weight of 498.83 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoyl]-N-methylcarbamate is sourced from PubChem (CID 70350035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).