(3R,4S)-3-(((tert-Butoxy)carbonyl)amino)-4-methylhexanoic acid

C₁₂H₂₃NO₄CAS 218608-82-3245.32 g/mol

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Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₂₃NO₄
Molar mass: 245.32 g/mol
Exact mass: 245.1627 Da
logP: 2.40Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

218608-82-3

SMILES

CC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C

InChIKey

CMRZYYUYDQRCEO-DTWKUNHWSA-N

InChI

InChI=1S/C12H23NO4/c1-6-8(2)9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1

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Names and synonyms

1 names

Boc-L-beta-homoisoleucine

Work with (3R,4S)-3-(((tert-Butoxy)carbonyl)amino)-4-methylhexanoic 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

Boc-L-beta-homovaline183990-64-973 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)butanoic acid158851-30-064 % similar Boc-asp-otbu34582-32-658 % similar Boc-1,4-trans-acha-oh189153-10-457 % similar Boc-D-abu-oh45121-22-053 % similar (S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-552 % similar (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-252 % similar Boc-D-valinol106391-87-151 % similar

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

Same formula

(R)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid112695-98-4 Boc-L-beta-homoleucine132549-43-0

Elsewhere

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