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132549-43-0 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid

ChemBase ID: 39374
Molecular Formular: C12H23NO4
Molecular Mass: 245.31532
Monoisotopic Mass: 245.16270822
SMILES and InChIs

SMILES:
C([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)C
Canonical SMILES:
CC(C[C@H](NC(=O)OC(C)(C)C)CC(=O)O)C
InChI:
InChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey:
XRVAMBSTOWHUMM-VIFPVBQESA-N

Cite this record

CBID:39374 http://www.chembase.cn/molecule-39374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-5-methylhexanoic acid
Synonyms
(S)-3-(Boc-amino)-5-methylhexanoic acid
Boc-L-β-homoleucine
Boc-β-Homoleu-OH
Boc-L-beta-homoleucine
N-Boc-L-beta-homoleucine
Boc-beta-Homoleu-OH
(S)-3-(Boc-amino)-5-methylhexanoic acid
(S)-3-(Boc-氨基)-5-甲基己酸
Boc-L-β-高亮氨酸
(S)-3-(Boc-氨基)-5-甲基己酸
CAS Number
132549-43-0
MDL Number
MFCD02101665
Beilstein Number
4251252
PubChem SID
24848966
161002681
PubChem CID
2761526

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7064877  H Acceptors
H Donor LogD (pH = 5.5) 1.3948191 
LogD (pH = 7.4) -0.38292575  Log P 2.2523198 
Molar Refractivity 63.6682 cm3 Polarizability 25.295286 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
53-55°C expand Show data source
Storage Warning
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C12H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14975 external link
Other Notes
Building blocks for the synthesis of "carba peptides";1 building block for β-peptides.2,3
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

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