Boc-dl-valine

C₁₀H₁₉NO₄CAS 54895-12-4217.26 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₀H₁₉NO₄
Molar mass: 217.26 g/mol
Exact mass: 217.1314 Da
logP: 1.62Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

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

54895-12-4

SMILES

CC(C)C(C(=O)O)NC(=O)OC(C)(C)C

InChIKey

SZXBQTSZISFIAO-UHFFFAOYSA-N

InChI

InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Boc-dl-valine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Boc-L-valine13734-41-3Defined stereoisomer Boc-D-valine22838-58-0Defined stereoisomer

Similar compounds

Boc-D-thr(tbu)-oh201217-86-971 % similar (S)-tert-Butoxycarbonylamino-cyclopropyl-acetic acid155976-13-970 % similar Boc-D-cyclopropylglycine609768-49-270 % similar Boc-D-isoleucine55721-65-868 % similar Boc-L-cyclopentylglycine109183-72-467 % similar Boc-dl-alanine3744-87-467 % similar Boc-alpha-cyclohexyl-D-glycine70491-05-365 % similar Boc-val-ome58561-04-962 % similar

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

Same formula

tert-Butyl 2-(hydroxymethyl)morpholine-4-carboxylate135065-69-9 (R)-N-Boc-2-hydroxymethylmorpholine135065-71-3 tert-Butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate135065-76-8 Boc-N,2-dimethylalanine146000-39-7 tert-Butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate215917-99-0 Boc-5-aminopentanoic acid27219-07-4

Elsewhere

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