chempirical

(3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid

C9H17NO4CAS 159991-23-8203.24 g/mol

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OHONHOO
Carboxylic acid

Properties

Molecular formula
C9H17NO4
Molar mass
203.24 g/mol
Exact mass
203.1158 Da
Melting point
104–107 °C
logP
1.58Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
159991-23-8
SMILES
C[C@H](CC(=O)O)N=C(O)OC(C)(C)C
InChIKey
PYNDHEONPQYIAN-ZCFIWIBFSA-N
InChI
InChI=1S/C9H17NO4/c1-6(5-7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1

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Names and synonyms

8 names
  • Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3R)-
  • Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)-
  • (R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid
  • (R)-3-(tert-Butoxycarbonylamino)butanoic acid
  • (3R)-3-[(tert-Butoxycarbonyl)amino]butanoic acid
  • (R)-3-tert-Butoxycarbonylamino-butyric acid
  • N-Boc-(R)-3-aminobutanoic acid
  • (3R)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]butanoic acid

Work with (3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic 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-aspartic acid13726-67-565 % similar 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-methylethyl]carbamate106391-86-062 % similar 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate79069-13-962 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-858 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid101555-61-755 % similar Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-190190-50-255 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid479064-88-555 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid479064-94-355 % similar

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

Same formula

(R)-3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid132696-45-8 tert-Butoxycarbonylamino-acetic acid ethyl ester14719-37-0 Boc-N-ethyl glycine149794-10-5 5-(1,1-Dimethylethyl) hydrogen L-glutamate2419-56-9 N-[(1,1-Dimethylethoxy)carbonyl]-2-methylalanine30992-29-1 (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid34306-42-8 1-(1,1-Dimethylethyl) hydrogen L-glutamate45120-30-7

Elsewhere

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