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(2R)-2-{[(tert-butoxy)carbonyl]amino}hexanedioic acid
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ChemBase ID:
38742
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Molecular Formular:
C11H19NO6
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Molecular Mass:
261.27166
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Monoisotopic Mass:
261.12123733
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SMILES and InChIs
SMILES:
C(CC[C@H](C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@H](NC(=O)OC(C)(C)C)CCCC(=O)O
InChI:
InChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m1/s1
InChIKey:
QDTDLMJRZPSKDM-SSDOTTSWSA-N
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Cite this record
CBID:38742 http://www.chembase.cn/molecule-38742.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-2-{[(tert-butoxy)carbonyl]amino}hexanedioic acid
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IUPAC Traditional name
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(2R)-2-[(tert-butoxycarbonyl)amino]hexanedioic acid
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Synonyms
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4399433
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.4180417
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LogD (pH = 7.4)
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-5.503157
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Log P
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1.004804
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Molar Refractivity
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60.7617 cm3
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Polarizability
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24.128103 Å3
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Polar Surface Area
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112.93 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent