Alitame (parent)

C14H25N3O4SCAS 80863-62-3331.43 g/mol

Open in Covalent MOL file
ONHSNHOOOHNH2
AmideCarboxylic acidPrimary amineSulfide

Properties

Molecular formula
C14H25N3O4S
Molar mass
331.43 g/mol
Exact mass
331.1566 Da
logP
0.08Crippen estimate
Polar surface area
121.5 Ų
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.

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Identifiers

CAS number
80863-62-3
SMILES
C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
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
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C14H26N3O4S 332.1639
[M + Na]+
[M + Na]+ Calcd for C14H25N3NaO4S 354.1458
[M − H]−
[M − H]− Calcd for C14H24N3O4S 330.1493
Elemental analysis
Anal. Calcd for C14H25N3O4S: C, 50.74; H, 7.60; N, 12.68; S, 9.67.

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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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