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6-amino-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
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ChemBase ID:
158851
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Molecular Formular:
C14H27N3O6
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Molecular Mass:
333.38068
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Monoisotopic Mass:
333.1899856
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)NC(=O)CCCCCN)NC(=O)C)O)O
Canonical SMILES:
NCCCCCC(=O)N[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O
InChI:
InChI=1S/C14H27N3O6/c1-8(19)16-11-13(22)12(21)9(7-18)23-14(11)17-10(20)5-3-2-4-6-15/h9,11-14,18,21-22H,2-7,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-,12-,13-,14-/m1/s1
InChIKey:
NLQMXQHRYQBRAG-DKTYCGPESA-N
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Cite this record
CBID:158851 http://www.chembase.cn/molecule-158851.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-amino-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
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IUPAC Traditional name
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6-amino-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
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Synonyms
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CNAG
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2-Acetamido-N-(e-aminocaproyl)-2-deoxy-β-D-glucopyranosylamine
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.86388
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H Acceptors
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7
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H Donor
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6
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LogD (pH = 5.5)
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-6.041873
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LogD (pH = 7.4)
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-5.6208277
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Log P
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-3.1379843
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Molar Refractivity
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80.1421 cm3
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Polarizability
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32.442837 Å3
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Polar Surface Area
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154.14 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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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent