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125760-26-1 molecular structure
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2-oxo-2-phenylethyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypropanoate

ChemBase ID: 169045
Molecular Formular: C26H23NO6
Molecular Mass: 445.46392
Monoisotopic Mass: 445.15253746
SMILES and InChIs

SMILES:
c1(C(=O)COC(=O)[C@@H](NC(=O)OCC2c3c(c4c2cccc4)cccc3)CO)ccccc1
Canonical SMILES:
OC[C@@H](C(=O)OCC(=O)c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H23NO6/c28-14-23(25(30)32-16-24(29)17-8-2-1-3-9-17)27-26(31)33-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23,28H,14-16H2,(H,27,31)/t23-/m0/s1
InChIKey:
PYOVUIPZMRWLQC-QHCPKHFHSA-N

Cite this record

CBID:169045 http://www.chembase.cn/molecule-169045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-phenylethyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypropanoate
IUPAC Traditional name
2-oxo-2-phenylethyl (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypropanoate
Synonyms
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-serine 2-Oxo-2-phenylethyl Ester
N-(9-Fluorenylmethoxycarbonyl)-L-serine Phenacyl Ester
CAS Number
125760-26-1
PubChem SID
162263177
PubChem CID
10884769

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F472560 external link Add to cart
PubChem 10884769 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 10884769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.987959  H Acceptors
H Donor LogD (pH = 5.5) 3.3765235 
LogD (pH = 7.4) 3.3765225  Log P 3.3765235 
Molar Refractivity 120.7916 cm3 Polarizability 48.19728 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 10 
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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