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99247-33-3 molecular structure
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sodium 4-(dipropylcarbamoyl)-4-(phenylformamido)butanoate

ChemBase ID: 133250
Molecular Formular: C18H25N2NaO4
Molecular Mass: 356.39187
Monoisotopic Mass: 356.17120157
SMILES and InChIs

SMILES:
CCCN(CCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccccc1.[Na+]
Canonical SMILES:
CCCN(C(=O)C(NC(=O)c1ccccc1)CCC(=O)[O-])CCC.[Na+]
InChI:
InChI=1S/C18H26N2O4.Na/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14;/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22);/q;+1/p-1
InChIKey:
UFMWGCINVOIJSO-UHFFFAOYSA-M

Cite this record

CBID:133250 http://www.chembase.cn/molecule-133250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-(dipropylcarbamoyl)-4-(phenylformamido)butanoate
IUPAC Traditional name
sodium 4-(dipropylcarbamoyl)-4-(phenylformamido)butanoate
Synonyms
4-Benzoylamino-5-dipropylamino-5-oxopentanoic acid sodium-potassium salt
N-Benzoyl-N′,N′-dipropyl-DL-isoglutamine sodium-potassium salt
Proglumide sodium salt
CAS Number
99247-33-3
MDL Number
MFCD00069301
PubChem SID
24896533
162227527
PubChem CID
23677833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M006 external link Add to cart Please log in.
Data Source Data ID
PubChem 23677833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4169846  H Acceptors
H Donor LogD (pH = 5.5) 1.0242945 
LogD (pH = 7.4) -0.73462313  Log P 2.1402292 
Molar Refractivity 102.3999 cm3 Polarizability 35.050915 Å3
Polar Surface Area 89.54 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Apperance
white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... CCK(885)mouse ... CCK(12424)rat ... CCK(25298) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M006 external link
Biochem/physiol Actions
CCK antagonist; selectively blocks CNS effects.
Non-peptide cholecystokinin receptor antagonist that has greater selectivity for the CCKA subtype; orally active.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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