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261380-37-4 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methoxyphenyl)propanoic acid

ChemBase ID: 809287
Molecular Formular: C15H21NO5
Molecular Mass: 295.33094
Monoisotopic Mass: 295.14197278
SMILES and InChIs

SMILES:
N([C@H](Cc1cc(ccc1)OC)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
COc1cccc(c1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey:
GOHDMZILHKRUGN-GFCCVEGCSA-N

Cite this record

CBID:809287 http://www.chembase.cn/molecule-809287.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-methoxyphenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3-methoxyphenyl)propanoic acid
Synonyms
BOC-3-METHOXY-D-PHENYLALANINE
CAS Number
261380-37-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27579 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27579 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8335624  H Acceptors
H Donor LogD (pH = 5.5) 0.7422543 
LogD (pH = 7.4) -0.8346061  Log P 2.4120412 
Molar Refractivity 76.4525 cm3 Polarizability 30.040342 Å3
Polar Surface Area 84.86 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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