chempirical

6-Apa

C8H12N2O3SCAS 551-16-6216.25 g/mol

Open in Covalent MOL file
SNH2ONOHO
AmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C8H12N2O3S
Molar mass
216.25 g/mol
Exact mass
216.0569 Da
Melting point
208–209 °C (decomposes)
logP
-0.54Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
551-16-6
SMILES
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
InChIKey
NGHVIOIJCVXTGV-ALEPSDHESA-N
InChI
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

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

Names and synonyms

9 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
  • (2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 6-Aminopenicillanic acid
  • 6-APS
  • 6β-Aminopenicillanic acid
  • NSC 50071
  • (+)-6-Aminopenicillanic acid

Work with 6-Apa

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

Mecillinam32887-01-752 % similar Ampicillin69-53-452 % similar Amoxicillin26787-78-051 % similar Ampicillin trihydrate7177-48-249 % similar Amoxicillin trihydrate61336-70-748 % similar Carbenicillin4697-36-348 % similar Penicillin G61-33-648 % similar (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-647 % similar

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

Same formula

3-Amino-N-ethyl-4-hydroxybenzenesulfonamide41606-61-5 4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide41608-75-7

Elsewhere

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