2-((tert-Butoxycarbonyl)amino)-3-ethoxy-3-oxopropanoic acid

C₁₀H₁₇NO₆CAS 137401-45-7247.25 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ester

Properties

Molecular formula: C₁₀H₁₇NO₆
Molar mass: 247.25 g/mol
Exact mass: 247.1056 Da
logP: 0.53Crippen estimate
Polar surface area: 101.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

Hazards

Warning

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

Aggregated from 2 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

137401-45-7

SMILES

CCOC(=O)C(C(=O)O)NC(=O)OC(C)(C)C

InChIKey

JLNKUZUBBRTYOA-UHFFFAOYSA-N

InChI

InChI=1S/C10H17NO6/c1-5-16-8(14)6(7(12)13)11-9(15)17-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,12,13)

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Names and synonyms

1 names

2-(N-Boc-amino)malonic acid monoethyl ester

Work with 2-((tert-Butoxycarbonyl)amino)-3-ethoxy-3-oxopropanoic 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-D-abu-oh45121-22-057 % similar (2S)-2-(((tert-Butoxy)carbonyl)amino)pentanoic acid53308-95-556 % similar Boc-D-nva-oh57521-85-456 % similar Boc-D-aspartic acid62396-48-956 % similar (1S,3R,4R)-3-(Boc-amino)-4-hydroxy-cyclohexanecarboxylic acid ethyl ester365997-33-755 % similar Boc-D-asparagine75647-01-754 % similar Boc-dl-alanine3744-87-453 % similar (1r,3r)-3-(((tert-Butoxy)carbonyl)amino)cyclobutane-1-carboxylic acid1008773-79-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-L-glutamic acid2419-94-5 Boc-D-glu-oh34404-28-9 Boc-L-aspartic acid 4-methyl ester59768-74-0

Elsewhere

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