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248924-39-2 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

ChemBase ID: 39369
Molecular Formular: C11H21NO4
Molecular Mass: 231.28874
Monoisotopic Mass: 231.14705816
SMILES and InChIs

SMILES:
CC(C(CC(=O)O)NC(=O)OC(C)(C)C)C
Canonical SMILES:
CC(C(CC(=O)O)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C11H21NO4/c1-7(2)8(6-9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)
InChIKey:
LUXMZCJCTUATDM-UHFFFAOYSA-N

Cite this record

CBID:39369 http://www.chembase.cn/molecule-39369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
Synonyms
Boc-DL-beta-leucine
3-TERT-BUTOXYCARBONYLAMINO-4-METHYL-PENTANOIC ACID
CAS Number
248924-39-2
MDL Number
MFCD02258127
PubChem SID
161002676
PubChem CID
4413769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4413769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6527987  H Acceptors
H Donor LogD (pH = 5.5) 0.98167557 
LogD (pH = 7.4) -0.79591185  Log P 1.8857048 
Molar Refractivity 58.9902 cm3 Polarizability 23.466265 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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