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5241-66-7 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid

ChemBase ID: 88476
Molecular Formular: C10H19NO4S
Molecular Mass: 249.32716
Monoisotopic Mass: 249.10347909
SMILES and InChIs

SMILES:
N([C@H](CCSC)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
CSCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKey:
IMUSLIHRIYOHEV-SSDOTTSWSA-N

Cite this record

CBID:88476 http://www.chembase.cn/molecule-88476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoic acid
Synonyms
Boc-D-Met-OH
N-(tert-Butoxycarbonyl)-D-methionine
N-Boc-D-methionine
(2R)-2-[(tert-Butoxycarbonyl)amino]-4-(methylsulphonyl)butanoic acid
D-Methionine, N-BOC protected
Boc-D-methionine
Boc-D-Met-OH
Boc-Met-OH
N-Boc-D-蛋氨酸
Boc-D-蛋氨酸
CAS Number
5241-66-7
2488-15-5
EC Number
226-043-7
MDL Number
MFCD00065586
MFCD00038256
Beilstein Number
4294122
PubChem SID
24849113
162075424
PubChem CID
111051

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.065569  H Acceptors
H Donor LogD (pH = 5.5) 0.118173614 
LogD (pH = 7.4) -1.5554483  Log P 1.5648144 
Molar Refractivity 62.459 cm3 Polarizability 24.70359 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
47-50°C expand Show data source
Optical Rotation
+22 (c=1 in methanol) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C10H19NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15132 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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