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80102-26-7 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid

ChemBase ID: 38991
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
c1(ccc(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)Cc1ccc(cc1)C
InChI:
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)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:
JYRWNPUFECDJCX-LBPRGKRZSA-N

Cite this record

CBID:38991 http://www.chembase.cn/molecule-38991.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-(4-methylphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-methylphenyl)propanoic acid
Synonyms
4-Methyl-L-phenylalanine, N-BOC protected
Boc-4-methyl-L-phenylalanine
Boc-4-methyl-L-phenylalanine
Boc-Phe(4-Me)-OH
Boc-Phe(4-Me)-OH
N-Boc-4-methyl-L-phenylalanine
Boc-L-4-甲基苯丙氨酸
N-Boc-4-甲基-L-苯基丙氨酸
CAS Number
80102-26-7
MDL Number
MFCD01317027
Beilstein Number
5381557
PubChem SID
161002298
24849005
PubChem CID
2761472

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.136744  H Acceptors
H Donor LogD (pH = 5.5) 1.7044097 
LogD (pH = 7.4) 0.007651149  Log P 3.083134 
Molar Refractivity 75.0305 cm3 Polarizability 29.258196 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-88 °C expand Show data source
84-88°C expand Show data source
Optical Rotation
[α]20/D +16±2°, c = 1% in methanol expand Show data source
+16 (c=1 in methanol) expand Show data source
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
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
95% expand Show data source
Empirical Formula (Hill Notation)
C15H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15006 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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