chempirical

(αS)-Α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid

C17H27NO5CAS 361442-00-4325.41 g/mol

Open in Covalent MOL file
OONHOOHOH
AlcoholCarboxylic acid

Properties

Molecular formula
C17H27NO5
Molar mass
325.41 g/mol
Exact mass
325.1889 Da
logP
2.50Crippen estimate
Polar surface area
99.3 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
361442-00-4
SMILES
CC(C)(C)OC(O)=N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey
UKCKDSNFBFHSHC-ZEJPWUNMSA-N
InChI
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1

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Names and synonyms

4 names
  • Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (αS)-
  • (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid
  • (2S)-[(tert-Butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.13,7]decan-1-yl)ethanoic acid
  • (2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)aceticacid

Work with (αS)-Α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-tert-Butoxycarbonyl-L-tert-leucine62965-35-955 % similar Boc-L-leucine13139-15-651 % similar tert-Butoxycarbonyl-D-leucine16937-99-851 % similar (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid34306-42-850 % similar Boc-leu-oh monohydrate200936-87-448 % similar N-(tert-Butoxycarbonyl)-L-cyclohexylglycine109183-71-347 % similar N-[(1,1-Dimethylethoxy)carbonyl]-S-methyl-L-cysteine16947-80-147 % similar (1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid261165-05-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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