Aspoxicillin

C₂₁H₂₇N₅O₇SCAS 63358-49-6493.54 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam Phenol Primary amine Sulfide

Properties

Molecular formula: C₂₁H₂₇N₅O₇S
Molar mass: 493.54 g/mol
Exact mass: 493.1631 Da
Melting point: 195–198 °C (decomposes)
logP: -1.36Crippen estimate
Polar surface area: 191.2 Å²
H-bond donors / acceptors: 6 / 8
Rotatable bonds: 8
Stereocentres: S, R, R, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 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

63358-49-6

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C

InChIKey

BHELIUBJHYAEDK-OAIUPTLZSA-N

InChI

InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1

Characterization data

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

[M + H]+

[M + H]+ Calcd for C21H28N5O7S 494.1704

[M + Na]+

[M + Na]+ Calcd for C21H27N5NaO7S 516.1523

[M − H]−

[M − H]− Calcd for C21H26N5O7S 492.1558

Elemental analysis

Anal. Calcd for C21H27N5O7S: C, 51.11; H, 5.51; N, 14.19; S, 6.50.

Weigh it out

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

Names and synonyms

5 names

Glycinamide, N-methyl-D-asparaginyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-, (2R)-
Glycinamide, N-methyl-D-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-(4-hydroxyphenyl)-, [2S-(2α,5α,6β)]-
TA 058
ASPC
Doyle

Work with Aspoxicillin

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

(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)glycinamide188112-75-674 % similar Amoxicillin26787-78-067 % similar Amoxicillin trihydrate61336-70-764 % similar Amoxicillin dimer73590-06-464 % similar Ampicillin69-53-459 % similar Ampicillin trihydrate7177-48-257 % similar Carbenicillin4697-36-356 % similar Azlocillin37091-66-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook