Benzylpenicillin Impurity 3

CAT: 1299-RM-B052529-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B052529-01Size:10 mg

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CAS Number

817553-80-3

Synonyms

(S) -3-oxo-2- (2-phenylacetamido) propanoic acid

Molecular Formula

C11H11NO4

Molecular Weight

221.21

Target Alternative Name

Benzylpenicillin

Product Name Synonym

(S) -3-oxo-2- (2-phenylacetamido) propanoic acid

Chemical Information

Benzylpenicillin Impurity 3

CAS Number	817553-80-3
PubChem CID	177832215
IUPAC Name	(2S)-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
Molecular Formula	C11H11NO4
Molecular Weight	221.21
XLogP	0.5
Topological Polar Surface Area	83.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	271

SMILES

C1=CC=C(C=C1)CC(=O)N[C@@H](C=O)C(=O)O

InChI

InChI=1S/C11H11NO4/c13-7-9(11(15)16)12-10(14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,14)(H,15,16)/t9-/m0/s1

InChIKey

MCIGTZUNWOGATJ-VIFPVBQESA-N

Chemical Structure

2D Structure

CAS: 817553-80-3

CID: 177832215

Formula: C11H11NO4

MW: 221.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.21
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	221.06880783
Monoisotopic Mass	221.06880783
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	271
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-B052562-01	Benzylpenicillin Impurity 62
RM-B052560-01	Benzylpenicillin Impurity 60
RM-B052559-01	Benzylpenicillin Impurity 59
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