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80102-29-0 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid

ChemBase ID: 813442
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
N([C@H](Cc1c(cccc1)C)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1C
InChI:
InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(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:
PCGOCPOJLMLJAR-GFCCVEGCSA-N

Cite this record

CBID:813442 http://www.chembase.cn/molecule-813442.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-(2-methylphenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid
Synonyms
BOC-2-METHYL-D-BETA-PHENYLALANINE
BOC-2-METHYL-D-PHENYLALANINE
CAS Number
80102-29-0
499995-74-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.138324  H Acceptors
H Donor LogD (pH = 5.5) 1.7059132 
LogD (pH = 7.4) 0.008675643  Log P 3.083134 
Molar Refractivity 75.0305 cm3 Polarizability 29.258354 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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