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sodium (2S,3S,4S,5R,6R)-6-{[({2-[(carbamoyloxy)methyl]-2-methylpentyl}oxy)carbonyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate
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ChemBase ID:
172758
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Molecular Formular:
C15H25N2NaO10
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Molecular Mass:
416.35617
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Monoisotopic Mass:
416.14068929
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SMILES and InChIs
SMILES:
C(=O)(OCC(COC(=O)N)(CCC)C)N[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+]
Canonical SMILES:
CCCC(COC(=O)N)(COC(=O)N[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)C.[Na+]
InChI:
InChI=1S/C15H26N2O10.Na/c1-3-4-15(2,5-25-13(16)23)6-26-14(24)17-11-9(20)7(18)8(19)10(27-11)12(21)22;/h7-11,18-20H,3-6H2,1-2H3,(H2,16,23)(H,17,24)(H,21,22);/q;+1/p-1/t7-,8-,9+,10-,11+,15?;/m0./s1
InChIKey:
NTMRHZKKVLZBPD-ZMPSTQQWSA-M
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Cite this record
CBID:172758 http://www.chembase.cn/molecule-172758.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (2S,3S,4S,5R,6R)-6-{[({2-[(carbamoyloxy)methyl]-2-methylpentyl}oxy)carbonyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate
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IUPAC Traditional name
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sodium (2S,3S,4S,5R,6R)-6-{[({2-[(carbamoyloxy)methyl]-2-methylpentyl}oxy)carbonyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate
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Synonyms
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1-[[[[2-[[(Aminocarbonyl)oxy]methyl]-2-methylpentyl]oxy]carbonyl]amino]-1-deoxy-β-D-Glucopyranuronic Acid Sodium Salt
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1-(Carboxyamino)-1-deoxyglucopyranuronic Acid N-[2-(Hydroxymethyl)-2-methylpentyl] Ester Carbamate Monosodium Salt
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Meprobamate N-β-D-Glucuronide Sodium Salt
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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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3.1294658
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-3.2860184
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LogD (pH = 7.4)
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-4.399812
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Log P
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-0.9427587
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Molar Refractivity
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96.3 cm3
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Polarizability
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34.830154 Å3
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Polar Surface Area
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200.7 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent