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500770-86-5 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid

ChemBase ID: 157265
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C[C@H](c1ccccc1C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)12(9-13(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:
WWDMSBGBNGEQDH-GFCCVEGCSA-N

Cite this record

CBID:157265 http://www.chembase.cn/molecule-157265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid
Synonyms
(R)-3-(Boc-amino)-3-(2-methylphenyl)propionic acid
Boc-2-methyl-L-β-phenylalanine
(R)-Boc-2-methyl-β-Phe-OH
BOC-(R)-3-AMINO-3-(2-METHYL-PHENYL)-PROPIONIC ACID
(R)-3-(Boc-氨基)-3-(2-甲苯基)丙酸
Boc-2-甲基-L-β-苯丙氨酸
CAS Number
500770-86-5
MDL Number
MFCD03427933
PubChem SID
24845964
162251402
PubChem CID
2761749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5698743  H Acceptors
H Donor LogD (pH = 5.5) 1.9020312 
LogD (pH = 7.4) 0.12764794  Log P 2.879296 
Molar Refractivity 74.8998 cm3 Polarizability 29.256067 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H21NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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