tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate

C22H43N3O5Si — CID 67189677

IUPACtert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate
SMILESCC(C)(C)OC(=O)C(N)[C@H](CC1CCCCC1)N(CC(N)=O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C22H43N3O5Si/c1-22(2,3)30-20(27)19(24)17(14-16-10-8-7-9-11-16)25(15-18(23)26)21(28)29-12-13-31(4,5)6/h16-17,19H,7-15,24H2,1-6H3,(H2,23,26)/t17-,19?/m0/s1
InChIKeyIJSRHAKRMMSSHY-KKFHFHRHSA-N
MW457.69 g/mol
LogP3.26
Rot. Bonds10

About tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate

tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate (PubChem CID 67189677) has the molecular formula C22H43N3O5Si and a molecular weight of 457.69 g/mol. Its IUPAC name is tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate
PubChem CID67189677
Molecular FormulaC22H43N3O5Si
Molecular Weight457.69 g/mol
Exact Mass457.30
IUPAC Nametert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate
SMILESCC(C)(C)OC(=O)C(N)[C@H](CC1CCCCC1)N(CC(N)=O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C22H43N3O5Si/c1-22(2,3)30-20(27)19(24)17(14-16-10-8-7-9-11-16)25(15-18(23)26)21(28)29-12-13-31(4,5)6/h16-17,19H,7-15,24H2,1-6H3,(H2,23,26)/t17-,19?/m0/s1
InChIKeyIJSRHAKRMMSSHY-KKFHFHRHSA-N
XLogP3.26
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.69
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-trimethylsilylethyl N-[(2S)-2-amino-3-cyclohexylpropyl]carbamate;2-trimethylsilylethyl N-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 69262733
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
2-trimethylsilylethyl N-[(2S)-2-amino-3-cyclohexylpropyl]-N-propylcarbamate
CID 67190569
2-trimethylsilylethyl N-[(2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl]carbamate
CID 57462032
4-methylbenzenesulfonic acid;2-trimethylsilylethyl N-(2-amino-2-oxoethyl)-N-[(2S)-3-cyclohexyl-2-methylpropyl]carbamate
CID 123345621
tert-butyl N-(2-amino-3-cyclopentylpropyl)carbamate
CID 84728252
(2S)-3-cyclohexyl-1-N-(2-trimethylsilylethoxymethyl)propane-1,2-diamine
CID 68711280
tert-butyl N-[1-cyclobutyl-3-(3-trimethylsilylpropoxymethoxy)propan-2-yl]carbamate
CID 90274253
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154154666
tert-butyl 2-[(2-amino-2-oxoethyl)-cyclopentylamino]propanoate
CID 64689159
tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate
CID 67937284

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate?
The IUPAC name of tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate (CID 67189677) is tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate.
What is the SMILES notation for tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate?
The canonical SMILES for tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate is CC(C)(C)OC(=O)C(N)[C@H](CC1CCCCC1)N(CC(N)=O)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate?
The InChIKey is IJSRHAKRMMSSHY-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H43N3O5Si/c1-22(2,3)30-20(27)19(24)17(14-16-10-8-7-9-11-16)25(15-18(23)26)21(28)29-12-13-31(4,5)6/h16-17,19H,7-15,24H2,1-6H3,(H2,23,26)/t17-,19?/m0/s1.
What are the key properties of tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate?
tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate has a molecular weight of 457.69 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-amino-3-[(2-amino-2-oxoethyl)-(2-trimethylsilylethoxycarbonyl)amino]-4-cyclohexylbutanoate is sourced from PubChem (CID 67189677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).