(3S)-3-(((tert-Butoxy)carbonyl)amino)butanoic acid

C₉H₁₇NO₄CAS 158851-30-0203.24 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: 1.37Crippen 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

158851-30-0

SMILES

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

InChIKey

PYNDHEONPQYIAN-LURJTMIESA-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-/m0/s1

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Names and synonyms

1 names

(S)-N-Boc-3-aminobutyric acid

Work with (3S)-3-(((tert-Butoxy)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

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)butanoic acid159991-23-8Enantiomer

Similar compounds

Boc-L-beta-homovaline183990-64-969 % similar Boc-asp-otbu34582-32-669 % similar (R)-4-(tert-Butoxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid77004-75-269 % similar Boc-D-aspartic acid62396-48-967 % similar Boc-L-beta-homoleucine132549-43-066 % similar (3R,4S)-3-(((tert-Butoxy)carbonyl)amino)-4-methylhexanoic acid218608-82-364 % similar Boc-1,4-trans-acha-oh189153-10-463 % similar tert-Butyl N-[(2S)-1-aminopropan-2-yl]carbamate146552-71-862 % 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 Acetyl-DL-carnitine14992-62-2 Boc-N-methyl-L-alanine16948-16-6 (3R,4S)-tert-Butyl 3,4-dihydroxypyrrolidine-1-carboxylate186393-22-6 (S)-3-(Boc-amino)-2-methylpropionic acid190897-47-3

Elsewhere

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