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

C₁₂H₂₃NO₄CAS 218608-82-3245.32 g/mol

Open in Covalent MOL file

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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 N-Boc-(2S,3S)-(-)-2-amino-3-methyl-1-pentanol106946-74-171 % similar (3S)-3-(((tert-Butoxy)carbonyl)amino)butanoic acid158851-30-064 % similar Boc-D-isoleucine55721-65-862 % similar Boc-D-aspartic acid62396-48-959 % similar Boc-asp-otbu34582-32-658 % similar (R)-4-(tert-Butoxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid77004-75-258 % similar Boc-1,4-trans-acha-oh189153-10-457 % 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 Boc-N-methyl-L-isoleucine52498-32-5 Boc-N-methyl-L-leucine53363-89-6 7-(((tert-Butoxy)carbonyl)amino)heptanoic acid60142-89-4 Boc-leu-ome63096-02-6 Di-tert-butyl iminodiacetate85916-13-8

Elsewhere

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