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500788-87-4 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid

ChemBase ID: 141861
Molecular Formular: C15H21NO5
Molecular Mass: 295.33094
Monoisotopic Mass: 295.14197278
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey:
OPAAZWPTEYZZIW-GFCCVEGCSA-N

Cite this record

CBID:141861 http://www.chembase.cn/molecule-141861.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-(4-methoxyphenyl)propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
Synonyms
Boc-β-Tyr(Me)-OH
(R)-3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid
Boc-4-methoxy-L-β-phenylalanine
Boc-O-methyl-L-β-tyrosine
(R)-Boc-4-methoxy-β-Phe-OH
BOC-(R)-3-AMINO-3-(4-METHOXY-PHENYL)-PROPIONIC ACID
(R)-3-(Boc-氨基)-3-(4-甲氧苯基)丙酸
Boc-4-甲氧基-L-β-苯丙氨酸
Boc-O-甲基-L-β-酪氨酸
CAS Number
500788-87-4
MDL Number
MFCD03427938
PubChem SID
24880528
162236095
PubChem CID
1939770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1939770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.265692  H Acceptors
H Donor LogD (pH = 5.5) 0.9514811 
LogD (pH = 7.4) -0.7794988  Log P 2.2082036 
Molar Refractivity 76.3218 cm3 Polarizability 30.037945 Å3
Polar Surface Area 84.86 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% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H21NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 56999 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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