Carbenicillin

C₁₇H₁₈N₂O₆SCAS 4697-36-3378.40 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam Sulfide

Properties

Molecular formula: C₁₇H₁₈N₂O₆S
Molar mass: 378.40 g/mol
Exact mass: 378.0886 Da
logP: 1.33Crippen estimate
Polar surface area: 127.5 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 5
Stereocentres: R, R, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

4697-36-3

SMILES

CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O

InChIKey

FPPNZSSZRUTDAP-UWFZAAFLSA-N

InChI

InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1

Weigh it out

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

Names and synonyms

10 names

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenyl-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
(2S,5R,6R)-6-[(2-Carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Carboxybenzylpenicillin
(α-Carboxybenzyl)penicillin
Carboxybenzylpenicillin acid
6-(α-Carboxyphenylacetamido)penicillanic acid
Pyocianil

Work with Carbenicillin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Carbenicillin disodium4800-94-6Salt

Similar compounds

Ampicillin69-53-479 % similar Ticarcillin34787-01-477 % similar Ampicillin trihydrate7177-48-275 % similar Penicillin G61-33-666 % similar Azlocillin37091-66-066 % similar Amoxicillin26787-78-066 % 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)glycinamide188112-75-663 % similar Amoxicillin trihydrate61336-70-763 % similar

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

Same formula

Ethyl-2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate308831-93-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook