chempirical

Z-Asp-ome

C13H15NO6CAS 4668-42-2281.26 g/mol

Open in Covalent MOL file
OOOHONHOO
CarbamateCarboxylic acidEster

Properties

Molecular formula
C13H15NO6
Molar mass
281.26 g/mol
Exact mass
281.0899 Da
logP
0.93Crippen estimate
Polar surface area
101.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P354+P338, P317, P330, P501

Identifiers

CAS number
4668-42-2
SMILES
COC(=O)[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChIKey
MFFFBNAPQRDRQW-JTQLQIEISA-N
InChI
InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1

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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

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

Same formula

N-(Benzyloxycarbonyl)-L-glutamic acid1155-62-0 (2S)-2-(((Benzyloxy)carbonyl)amino)-4-methoxy-4-oxobutanoic acid3160-47-2 N-Succinyl-L-tyrosine374816-32-7 Z-D-Glu-oh63648-73-7

Elsewhere

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