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(4R)-4-[(3,4-dichlorophenyl)formamido]-4-[(3-methoxypropyl)(pentyl)carbamoyl]butanoic acid
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ChemBase ID:
126929
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Molecular Formular:
C21H30Cl2N2O5
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Molecular Mass:
461.3793
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Monoisotopic Mass:
460.15317743
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SMILES and InChIs
SMILES:
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc(c(cc1)Cl)Cl
Canonical SMILES:
CCCCCN(C(=O)[C@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC
InChI:
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1
InChIKey:
QNQZBKQEIFTHFZ-GOSISDBHSA-N
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Cite this record
CBID:126929 http://www.chembase.cn/molecule-126929.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R)-4-[(3,4-dichlorophenyl)formamido]-4-[(3-methoxypropyl)(pentyl)carbamoyl]butanoic acid
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IUPAC Traditional name
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Synonyms
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Dexloxiglumide
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(R)-4-(3,4-DichlorobenzaMido)-5-((3-Methoxypropyl)(pentyl)aMino)-5-oxopentanoic acid
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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IUPHAR ligand ID
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Unique Ingredient Identifier
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Wikipedia Title
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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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4.047143
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.9068313
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LogD (pH = 7.4)
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0.2396998
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Log P
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3.3711097
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Molar Refractivity
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117.0107 cm3
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Polarizability
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45.255276 Å3
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Polar Surface Area
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95.94 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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97%
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent