Benzylpenicillin Impurity 40

CAT: 1299-RM-B052540-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B052540-01Size:10 mg

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CAS Number

90962-63-3

Synonyms

(S) -2-benzyl-1- (1-carboxy-2-mercapto-2-methylpropyl) -1H-imidazole-4-carboxylic acid

Molecular Formula

C16H18N2O4S

Molecular Weight

334.39

Target Alternative Name

Benzylpenicillin

Product Name Synonym

(S) -2-benzyl-1- (1-carboxy-2-mercapto-2-methylpropyl) -1H-imidazole-4-carboxylic acid

Chemical Information

Isopenillic Acid

CAS Number	90962-63-3
PubChem CID	13751903
IUPAC Name	2-benzyl-1-[(1S)-1-carboxy-2-methyl-2-sulfanylpropyl]imidazole-4-carboxylic acid
Molecular Formula	C16H18N2O4S
Molecular Weight	334.4
XLogP	2.5
Topological Polar Surface Area	93.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	451

SMILES

CC(C)([C@H](C(=O)O)N1C=C(N=C1CC2=CC=CC=C2)C(=O)O)S

InChI

InChI=1S/C16H18N2O4S/c1-16(2,23)13(15(21)22)18-9-11(14(19)20)17-12(18)8-10-6-4-3-5-7-10/h3-7,9,13,23H,8H2,1-2H3,(H,19,20)(H,21,22)/t13-/m0/s1

InChIKey

QLTUFLACBYWAET-ZDUSSCGKSA-N

Chemical Structure

2D Structure

CAS: 90962-63-3

CID: 13751903

Formula: C16H18N2O4S

MW: 334.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	334.4
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	334.09872823
Monoisotopic Mass	334.09872823
Topological Polar Surface Area	93.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	451
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-B052544-01	Benzylpenicillin Impurity 44
RM-B052532-01	Benzylpenicillin Impurity 5
RM-B052555-01	Benzylpenicillin Impurity 55
RM-B052551-01	Benzylpenicillin Impurity 51
RM-B052541-01	Benzylpenicillin Impurity 41
RM-B052524-01	Benzylpenicillin Impurity J
RM-B052559-01	Benzylpenicillin Impurity 59
RM-B052562-01	Benzylpenicillin Impurity 62
RM-B052560-01	Benzylpenicillin Impurity 60
RM-B052558-01	Benzylpenicillin Impurity 58

Catalog	Name
TRC-B889980-25MG	Benzylpenicillin Impurity 4
AR-P30658-01	Benzylpenicillin Impurity 1
AR-P27103-01	Benzylpenicillin EP Impurity D
AR-P30634-01	Benzylpenicillin CP Impurity G
AR-P30635-01	Benzylpenicillin CP Impurity L
AR-P30652-01	Benzathine Benzylpenicillin Impurity 3
AR-P22108-01	Benzylpenicillin EP Impurity F
AR-B02376-01	Benzylpenicillin Potassium Impurity D
AR-P30650-01	Benzathine Benzylpenicillin Impurity 1
AR-P30651-01	Benzathine Benzylpenicillin Impurity 2