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64727-35-1 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

ChemBase ID: 254549
Molecular Formular: C11H21NO4
Molecular Mass: 231.28874
Monoisotopic Mass: 231.14705816
SMILES and InChIs

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

Cite this record

CBID:254549 http://www.chembase.cn/molecule-254549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
Synonyms
2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
CAS Number
64727-35-1
MDL Number
MFCD00076949
PubChem SID
164310459
PubChem CID
268473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 268473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1984906  H Acceptors
H Donor LogD (pH = 5.5) 0.8473822 
LogD (pH = 7.4) -0.86698675  Log P 2.1674962 
Molar Refractivity 59.0439 cm3 Polarizability 23.466265 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
85 - 87°C expand Show data source
Hydrophobicity(logP)
2.849 expand Show data source
Purity
95% expand Show data source
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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