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119817-90-2 molecular structure
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(4R)-4-[(3,4-dichlorophenyl)formamido]-4-[(3-methoxypropyl)(pentyl)carbamoyl]butanoic acid

ChemBase ID: 126929
Molecular Formular: C21H30Cl2N2O5
Molecular Mass: 461.3793
Monoisotopic Mass: 460.15317743
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

Cite this record

CBID:126929 http://www.chembase.cn/molecule-126929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(3,4-dichlorophenyl)formamido]-4-[(3-methoxypropyl)(pentyl)carbamoyl]butanoic acid
IUPAC Traditional name
dexloxiglumide
Synonyms
Dexloxiglumide
(R)-4-(3,4-DichlorobenzaMido)-5-((3-Methoxypropyl)(pentyl)aMino)-5-oxopentanoic acid
CAS Number
119817-90-2
PubChem SID
162221255
PubChem CID
65937
CHEMBL
550781
Chemspider ID
59342
IUPHAR ligand ID
889
Unique Ingredient Identifier
69DY40RH9B
Wikipedia Title
Dexloxiglumide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
A&J Pharmtech
AJA-O3737 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.047143  H Acceptors
H Donor LogD (pH = 5.5) 1.9068313 
LogD (pH = 7.4) 0.2396998  Log P 3.3711097 
Molar Refractivity 117.0107 cm3 Polarizability 45.255276 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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