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62965-35-9 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

ChemBase ID: 38587
Molecular Formular: C11H21NO4
Molecular Mass: 231.28874
Monoisotopic Mass: 231.14705816
SMILES and InChIs

SMILES:
C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKey:
LRFZIPCTFBPFLX-SSDOTTSWSA-N

Cite this record

CBID:38587 http://www.chembase.cn/molecule-38587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3,3-dimethylbutanoic acid
Synonyms
(2S)-2-(tert-Butoxycarbonylamino)-3,3-dimethylbutanoic Acid
(S)-2-(((tert-Butoxy)carbonyl)amino)-3,3-dimethylbutanoic Acid
(S)-2-tert-Butoxycarbonylamino-3,3-dimethylbutyric Acid
N-Boc-L-tert-leucine
N-tert-Butoxycarbonyl-L-tert-butylglycine
N-tert-Butoxycarbonyl-L-tert-leucine
Boc-L-alpha-t-butylglycine
(S)-N-Boc-2-amino-3,3-dimethylbutyric acid
Boc-L-tert-leucine
Boc-Tle-OH
Boc-L-tert-Leucine
N-tert-Butoxycarbonyl-L-leucine
Boc-Tle-OH
N-Boc-L-tert-leucine
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
(S)-N-Boc-2-氨基-3,3-二甲基丁酸
Boc-L-叔亮氨酸
N-Boc-L-叔-亮氨酸
CAS Number
62965-35-9
MDL Number
MFCD00065574
Beilstein Number
1962763
PubChem SID
161001894
24849450
PubChem CID
2734668

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.191117  H Acceptors
H Donor LogD (pH = 5.5) 0.85178614 
LogD (pH = 7.4) -0.86059886  Log P 2.1788821 
Molar Refractivity 58.764 cm3 Polarizability 23.466265 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)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Viscous Oil expand Show data source
Melting Point
118-121 °C expand Show data source
118-121°C expand Show data source
Optical Rotation
[α]20/D -4.2±0.5°, c = 1% in glacial acetic acid expand Show data source
Hydrophobicity(logP)
2.719 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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
≥99.0% (T) expand Show data source
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 15451 external link
Packaging
5, 25 g in poly bottle
Toronto Research Chemicals - B693480 external link
Protected amino acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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