(4S)-4-(((tert-Butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid

C₁₁H₁₉NO₆CAS 72086-72-7261.27 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ester

Properties

Molecular formula: C₁₁H₁₉NO₆
Molar mass: 261.27 g/mol
Exact mass: 261.1212 Da
logP: 0.92Crippen estimate
Polar surface area: 101.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

72086-72-7

SMILES

CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)OC

InChIKey

ZAYAFKXUQMTLPL-ZETCQYMHSA-N

InChI

InChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-7(9(15)17-4)5-6-8(13)14/h7H,5-6H2,1-4H3,(H,12,16)(H,13,14)/t7-/m0/s1

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

Names and synonyms

1 names

Boc-glu-ome

Work with (4S)-4-(((tert-Butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic 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-glu-otbu73872-71-683 % similar Boc-L-glutamic acid2419-94-570 % similar Boc-D-glu-oh34404-28-970 % similar Boc-glu-nh218800-74-367 % similar Boc-L-serine methyl ester2766-43-066 % similar Boc-D-ser-ome95715-85-866 % similar N-Alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester34404-30-364 % similar Boc-3-iodo-D-alanine methyl ester170848-34-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2Rs)-lotaustralin1973415-50-7 Boc-glu(ome)-oh45214-91-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook