Alitame (parent)

C₁₄H₂₅N₃O₄SCAS 80863-62-3331.43 g/mol

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Carboxylic acid Primary amine Sulfide

Properties

Molecular formula: C₁₄H₂₅N₃O₄S
Molar mass: 331.43 g/mol
Exact mass: 331.1566 Da
logP: 1.76Crippen estimate
Polar surface area: 128.5 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 6
Stereocentres: R, 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

80863-62-3

SMILES

C[C@@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=NC1C(C)(C)SC1(C)C

InChIKey

IVBOUFAWPCPFTQ-SFYZADRCSA-N

InChI

InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1

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Names and synonyms

5 names

Alitame
D-Alaninamide, L-α-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-
Thietane, D-alaninamide deriv.
L-α-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide
CP 54802

Work with Alitame (parent)

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

L-Leucyl-L-alanine7298-84-240 % similar H-Asp-otbu4125-93-339 % similar L-Aspartyl-L-phenylalanine13433-09-539 % similar Aspartame22839-47-038 % similar D-Aspartic acid1783-96-637 % similar Polyaspartic acid25608-40-637 % similar Aspartic acid56-84-837 % similar (+-)-Aspartic acid617-45-837 % similar

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

Elsewhere

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