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114873-14-2 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid

ChemBase ID: 813579
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
N([C@H](Cc1cc(ccc1)C)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)C
InChI:
InChI=1S/C15H21NO4/c1-10-6-5-7-11(8-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey:
HBBXWMALJNZDOM-GFCCVEGCSA-N

Cite this record

CBID:813579 http://www.chembase.cn/molecule-813579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3-methylphenyl)propanoic acid
Synonyms
BOC-D-3-METHYLPHENYLALANINE
CAS Number
114873-14-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35428 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35428 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1369863  H Acceptors
H Donor LogD (pH = 5.5) 1.7046403 
LogD (pH = 7.4) 0.007808175  Log P 3.083134 
Molar Refractivity 75.0305 cm3 Polarizability 29.25822 Å3
Polar Surface Area 75.63 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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INTERNET

INTERNET

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