chempirical

(3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C18H17NO4CAS 79261-58-8311.34 g/mol

Open in Covalent MOL file
NOOOHO
CarbamateCarboxylic acid

Properties

Molecular formula
C18H17NO4
Molar mass
311.34 g/mol
Exact mass
311.1158 Da
logP
2.83Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
79261-58-8
SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O
InChIKey
YWVQGUBCAUFBCP-INIZCTEOSA-N
InChI
InChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1

Weigh it out

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Work with (3S)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic 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

Benzyloxycarbonyl-L-proline1148-11-467 % similar N-(Benzyloxycarbonyl)-D-proline6404-31-567 % similar (2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid25654-52-866 % similar N-Fmoc-D-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid130309-33-065 % similar Fmoc-tic-oh136030-33-665 % similar 1-Cbz-2-piperidinecarboxylic acid28697-07-665 % similar (D)-N-(Benzyloxycarbonyl)pipecolic acid28697-09-865 % similar 1-Carbobenzoxy-2-piperidinecarboxylic Acid71170-88-265 % similar

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

Same formula

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alanine35661-39-3 Fmoc-B-ala-oh35737-10-1 N-(9-Fluorenylmethoxycarbonyl)-N-methylglycine77128-70-2 N-(9-Fluorenylmethoxycarbonyl)-D-alanine79990-15-1

Elsewhere

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