(S)-3-(Boc-amino)-2-methylpropionic acid

C₉H₁₇NO₄CAS 190897-47-3203.24 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₉H₁₇NO₄
Molar mass: 203.24 g/mol
Exact mass: 203.1158 Da
logP: 1.23Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: Sin 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

190897-47-3

SMILES

C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O

InChIKey

GDQRNRYMFXDGMS-LURJTMIESA-N

InChI

InChI=1S/C9H17NO4/c1-6(7(11)12)5-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(2S)-3-(((tert-Butoxy)carbonyl)amino)-2-methylpropanoic acid

Work with (S)-3-(Boc-amino)-2-methylpropionic 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

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.

(R)-3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid132696-45-8Enantiomer

Similar compounds

(1r,4r)-4-((((tert-Butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid162046-58-463 % similar Boc-tranexamic acid27687-14-563 % similar N-Boc-(R)-1-amino-2-propanol119768-44-461 % similar Boc-dl-alanine3744-87-456 % similar tert-Butyl N-(azetidin-3-ylmethyl)carbamate91188-15-755 % similar Boc-D-alpha-T-butylglycine124655-17-055 % similar Boc-D-valine22838-58-054 % similar Boc-dl-valine54895-12-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butoxycarbonylamino-acetic acid ethyl ester14719-37-0 Boc-N-ethyl glycine149794-10-5 Acetyl-DL-carnitine14992-62-2 (3S)-3-(((tert-Butoxy)carbonyl)amino)butanoic acid158851-30-0 (R)-3-((tert-Butoxycarbonyl)amino)butanoic acid159991-23-8 Boc-N-methyl-L-alanine16948-16-6 (3R,4S)-tert-Butyl 3,4-dihydroxypyrrolidine-1-carboxylate186393-22-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook