chempirical

3-[[(Acetylamino)methyl]thio]propanoic acid

C6H11NO3SCAS 52574-08-0177.22 g/mol

Open in Covalent MOL file
ONHSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C6H11NO3S
Molar mass
177.22 g/mol
Exact mass
177.0460 Da
logP
1.13Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5

Identifiers

CAS number
52574-08-0
SMILES
CC(O)=NCSCCC(=O)O
InChIKey
MTYMWQMQMYUQBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3S/c1-5(8)7-4-11-3-2-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

Weigh it out

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

Names and synonyms

4 names
  • Propanoic acid, 3-[[(acetylamino)methyl]thio]-
  • β-(Acetamidomethylthio)propionic acid
  • 3-[(Acetamidomethyl)sulfanyl]propanoic acid
  • 3-[[(Acetylamino)methyl]sulfanyl]-propionic acid

Work with 3-[[(Acetylamino)methyl]thio]propanoic 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

Acetyl-β-alanine3025-95-459 % similar 4-Acetamidobutyric acid3025-96-556 % similar Thiodipropionic acid111-17-155 % similar Aceturic acid543-24-853 % similar Acexamic acid57-08-953 % similar 3-(Methylthio)propanoic acid646-01-545 % similar 3,3′-Dithiodipropionic acid1119-62-645 % similar S-(Acetamidomethyl)-L-cysteine hydrochloride28798-28-943 % similar

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

Same formula

N-Formylmethionine4289-98-9 N-Formylmethionine4309-82-4 Alliin556-27-4

Elsewhere

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