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218608-82-3 molecular structure
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(3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylhexanoic acid

ChemBase ID: 158083
Molecular Formular: C12H23NO4
Molecular Mass: 245.31532
Monoisotopic Mass: 245.16270822
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
CC[C@@H]([C@H](NC(=O)OC(C)(C)C)CC(=O)O)C
InChI:
InChI=1S/C12H23NO4/c1-6-8(2)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)/t8-,9+/m0/s1
InChIKey:
CMRZYYUYDQRCEO-DTWKUNHWSA-N

Cite this record

CBID:158083 http://www.chembase.cn/molecule-158083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylhexanoic acid
IUPAC Traditional name
(3R,4S)-3-[(tert-butoxycarbonyl)amino]-4-methylhexanoic acid
Synonyms
(3R,4S)-3-(Boc-amino)-4-methylhexanoic acid
Boc-L-β-homoisoleucine
Boc-β-Homoile-OH
(3R,4S)-3-(Boc-氨基)-4-甲基己酸
Boc-L-β-高异亮氨酸
CAS Number
218608-82-3
MDL Number
MFCD01076254
Beilstein Number
6314482
PubChem SID
24845528
162252219
PubChem CID
11096867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
03654 external link Add to cart Please log in.
Data Source Data ID
PubChem 11096867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.706351  H Acceptors
H Donor LogD (pH = 5.5) 1.472655 
LogD (pH = 7.4) -0.3050914  Log P 2.3302734 
Molar Refractivity 63.5912 cm3 Polarizability 25.295286 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 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)
C12H23NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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