S-Nitroso-N-acetyl-DL-penicillamine

C7H12N2O4SCAS 67776-06-1220.24 g/mol

Open in Covalent MOL file
ONHOHOSNO
Carboxylic acid

Properties

Molecular formula
C7H12N2O4S
Molar mass
220.24 g/mol
Exact mass
220.0518 Da
logP
1.61Crippen estimate
Polar surface area
99.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
67776-06-1
SMILES
CC(O)=NC(C(=O)O)C(C)(C)SN=O
InChIKey
ZIIQCSMRQKCOCT-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)

Weigh it out

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

Names and synonyms

9 names
  • Valine, N-acetyl-3-(nitrosothio)-
  • DL-Valine, N-acetyl-3-(nitrosothio)-
  • N-Acetyl-3-(nitrosothio)valine
  • N-Acetyl-S-nitroso-DL-penicillamine
  • N-Acetyl-S-nitrosopenicillamine
  • S-Nitrosoacetylpenicillamine
  • SNAP
  • SNAP (amino acid)
  • 2-Acetamido-3-methyl-3-(nitrosothio)butanoic acid

Work with S-Nitroso-N-acetyl-DL-penicillamine

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

N,N′-Diacetyl-L-cystine5545-17-546 % similar N-Acetyl-D-valine17916-88-045 % similar N-Acetylvaline3067-19-445 % similar 2-(Acetylamino)butanoic acid7211-57-645 % similar Acetylvaline96-81-145 % similar N-Acetyl-DL-serine97-14-344 % similar N-Acetylalanine1115-69-144 % similar N-Acetyl-D-alanine19436-52-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Diaminotoluene sulfate615-50-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook