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112229-51-3 molecular structure
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(2R)-5-amino-2-{[(benzyloxy)carbonyl]amino}pentanoic acid

ChemBase ID: 795884
Molecular Formular: C13H18N2O4
Molecular Mass: 266.29302
Monoisotopic Mass: 266.12665707
SMILES and InChIs

SMILES:
C(=O)([C@@H](CCCN)NC(=O)OCc1ccccc1)O
Canonical SMILES:
NCCC[C@H](C(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKey:
ZYGRWJVRLNJIMR-LLVKDONJSA-N

Cite this record

CBID:795884 http://www.chembase.cn/molecule-795884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-5-amino-2-{[(benzyloxy)carbonyl]amino}pentanoic acid
IUPAC Traditional name
(2R)-5-amino-2-{[(benzyloxy)carbonyl]amino}pentanoic acid
Synonyms
(R)-5-AMino-2-(((benzyloxy)carbonyl)aMino)pentanoic acid
CAS Number
112229-51-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O981 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6110759  H Acceptors
H Donor LogD (pH = 5.5) -1.2597528 
LogD (pH = 7.4) -1.2564571  Log P -1.2557732 
Molar Refractivity 68.8885 cm3 Polarizability 27.191525 Å3
Polar Surface Area 101.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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