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162254709 molecular structure
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(2S,5R,6R)-6-[(2S)-2-amino-2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

ChemBase ID: 160574
Molecular Formular: C16H19N3O5S
Molecular Mass: 371.36008903
Monoisotopic Mass: 371.12467075
SMILES and InChIs

SMILES:
[C@H]1(C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)NC(=O)[C@@H]([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N
Canonical SMILES:
O=C([C@@H]([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI:
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1/i3+1,4+1,5+1,6+1,7+1,8+1
InChIKey:
LSQZJLSUYDQPKJ-FKFDIMAKSA-N

Cite this record

CBID:160574 http://www.chembase.cn/molecule-160574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5R,6R)-6-[(2S)-2-amino-2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Traditional name
(2S,5R,6R)-6-[(2S)-2-amino-2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms
(2S,5R,6R)-6-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid-13C6
AMPC-13C6
Amoxycillin-13C6
Helvamox-13C6
Pasetocin-13C6
Penimox-13C6
Zamocillin-13C6
Amoxicillin-13C6
PubChem SID
162254709
PubChem CID
46780381

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A634237 external link Add to cart
PubChem 46780381 external link
Data Source Data ID Price
TRC
A634237 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2314606  H Acceptors
H Donor LogD (pH = 5.5) -2.3092988 
LogD (pH = 7.4) -2.5697672  Log P -2.3101761 
Molar Refractivity 89.5044 cm3 Polarizability 35.524654 Å3
Polar Surface Area 132.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>170 (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A634237 external link
Labelled semi-synthetic antibiotic related to Penicillin. Antibacterial.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brogden, R.N., et al.: Drugs, 18, 169 (1979)
  • • Bird, A.E., et al.: Anal. Profiles Drug Subs. Excip., 23, 1 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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