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551-16-6 molecular structure
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(2R,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

ChemBase ID: 85787
Molecular Formular: C8H12N2O3S
Molecular Mass: 216.25748
Monoisotopic Mass: 216.05686325
SMILES and InChIs

SMILES:
N12[C@@H]([C@@H](C1=O)N)SC([C@H]2C(=O)O)(C)C
Canonical SMILES:
OC(=O)[C@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N
InChI:
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4-,6-/m1/s1
InChIKey:
NGHVIOIJCVXTGV-ZMIZWQJLSA-N

Cite this record

CBID:85787 http://www.chembase.cn/molecule-85787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Traditional name
(2R,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms
6-Aminopenicillanic acid
(2S,5R,6R)-6-Amino-2,2-dimethyl-5-oxoperhydroazeto[2,1-b][1,3]thiazole-3-carboxylic acid 98%
CAS Number
551-16-6
MDL Number
MFCD00005176
PubChem SID
162072903
PubChem CID
6101751

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR28860 external link Add to cart Please log in.
Data Source Data ID
PubChem 6101751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.415152  H Acceptors
H Donor LogD (pH = 5.5) -2.8350077 
LogD (pH = 7.4) -3.1041005  Log P -2.8378367 
Molar Refractivity 50.3621 cm3 Polarizability 20.43413 Å3
Polar Surface Area 83.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
198-200(dec.)°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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