chempirical

Ampicillin trihydrate

C16H25N3O7SCAS 7177-48-2403.45 g/mol

Open in Covalent MOL file
SNHONH2ONOHOH2OH2OH2O
AmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C16H25N3O7S
Molar mass
403.45 g/mol
Exact mass
403.1413 Da
Melting point
198 °C
logP
-1.32Crippen estimate
Polar surface area
210.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4
Stereocentres
R, R, R, Sin SMILES atom order

Identifiers

CAS number
7177-48-2
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey
RXDALBZNGVATNY-CWLIKTDRSA-N
InChI
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

Weigh it out

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-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, hydrate (1:3), (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, trihydrate, D-(-)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, trihydrate, [2S-[2α,5α,6β(S*)]]-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, trihydrate, (2S,5R,6R)-
  • Polycillin
  • [D-(-)-α-Aminobenzyl]penicillin trihydrate
  • α-Aminobenzylpenicillin trihydrate
  • Aminobenzylpenicillin trihydrate
  • Principen

Work with Ampicillin trihydrate

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

Ampicillin69-53-494 % similar Amoxicillin trihydrate61336-70-785 % similar Amoxicillin26787-78-080 % similar Carbenicillin4697-36-375 % 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)glycinamide188112-75-673 % similar Amoxicillin dimer73590-06-463 % similar Azlocillin37091-66-061 % similar Penicillin G61-33-661 % similar

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

Elsewhere

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