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63555-59-9 molecular structure
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(2S)-2-[(3S)-3-[(2Z)-2-(N-hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid

ChemBase ID: 175543
Molecular Formular: C19H17N3O7
Molecular Mass: 399.35418
Monoisotopic Mass: 399.1066499
SMILES and InChIs

SMILES:
c1(ccc(cc1)/C(=N/O)/C(=O)N[C@H]1CN(C1=O)[C@@H](c1ccc(cc1)O)C(=O)O)O
Canonical SMILES:
O/N=C(\C(=O)N[C@H]1CN(C1=O)[C@@H](c1ccc(cc1)O)C(=O)O)/c1ccc(cc1)O
InChI:
InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16-/m0/s1
InChIKey:
NMMOYDKOFASOBV-AHQJNRKOSA-N

Cite this record

CBID:175543 http://www.chembase.cn/molecule-175543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(3S)-3-[(2Z)-2-(N-hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid
IUPAC Traditional name
(S)-[(3S)-3-[(2Z)-2-(N-hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid
Synonyms
(αR,3S)-3-[[(2Z)-(Hydroxyimino)(4-hydroxyphenyl)acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-1-azetidineacetic Acid
[3S-[1(S*),3R*(Z)]]-3-[[(Hydroxyimino)(4-hydroxyphenyl)acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-1-azetidineacetic Acid
Nocardicin E
CAS Number
63555-59-9
PubChem SID
164231453
PubChem CID
71751153

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N634040 external link Add to cart
PubChem 71751153 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71751153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0681317  H Acceptors
H Donor LogD (pH = 5.5) -1.5952381 
LogD (pH = 7.4) -3.7843094  Log P 0.88280696 
Molar Refractivity 98.6771 cm3 Polarizability 37.781822 Å3
Polar Surface Area 159.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N634040 external link
Nocardicin E is a β-lactam antibiotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aoki, H., et al.: J. Antibiot., 29, 492 (1976)
  • • Mendez, R., et al.: Chem. Pharm. Bull., 40, 3222 (1976)
  • • Reeve, A., et al.: J. Biol. Chem., 273, 30695 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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