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114873-05-1 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid

ChemBase ID: 38940
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(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-/m0/s1
InChIKey:
PCGOCPOJLMLJAR-LBPRGKRZSA-N

Cite this record

CBID:38940 http://www.chembase.cn/molecule-38940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid
Synonyms
2-Methyl-L-phenylalanine, N-BOC protected
Boc-2-methyl-L-phenylalanine
Boc-2-methyl-L-phenylalanine
Boc-Phe(2-Me)-OH
Boc-L-2-甲基苯丙氨酸
CAS Number
114873-05-1
MDL Number
MFCD00671390
Beilstein Number
5381790
PubChem SID
24848994
161002247
PubChem CID
2761468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761468 external link

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

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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14998 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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