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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
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ChemBase ID:
160574
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Molecular Formular:
C16H19N3O5S
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Molecular Mass:
371.36008903
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Monoisotopic Mass:
371.12467075
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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
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Cite this record
CBID:160574 http://www.chembase.cn/molecule-160574.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(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
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AMPC-13C6
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Amoxycillin-13C6
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Helvamox-13C6
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Pasetocin-13C6
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Penimox-13C6
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Zamocillin-13C6
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Amoxicillin-13C6
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.2314606
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-2.3092988
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LogD (pH = 7.4)
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-2.5697672
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Log P
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-2.3101761
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Molar Refractivity
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89.5044 cm3
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Polarizability
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35.524654 Å3
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Polar Surface Area
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132.96 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent