CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
CAS: 493-39-0
Nombre: 2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C

Molecular Processing

Molecular formula
C16H20N2O5S
Molecular weight
352.41
Exact mass
352.1093
XLogP
0.69
TPSA
115.73
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
24
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
3
Undefined stereo
3
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.438
Molar refractivity
89.73

Supplementary Information

InChIKey: HCYWNSXLUZRKJX-UHFFFAOYSA-N
Sinónimos
Penicilloate2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid2-(Carboxy(2-phenylacetamido)methyl)-5,5-dimethylthiazolidine-4-carboxylic acidPenicillosaureBenzylpenicillin impurity 58SCHEMBL29616862HCYWNSXLUZRKJX-UHFFFAOYSA-NNSC163084NSC521049NSC-521049NS00001209BENZYLPENICILLOIC ACID (Mixture of Diastereomers)Benzylpenicillin Impurity 21(Mixture of Diastereomers)(2S,4R)-2-[(S)-carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid493-39-0NSC 163084; Penicilloic G Acid; 4-Carboxy-5,5-dimethyl-Alpha-[(2-phenylacetyl)amino]-2-thiazolidineacetic Acid; (Phenylmethyl)-Penicilloic Acid
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