Home Other Building Blocks 4-carbamoyl-2-(4-phenylbutanamido)butanoic acid

4-carbamoyl-2-(4-phenylbutanamido)butanoic acid

CAS No.:
491851-62-8
Catalog Number:
AG01EKJQ
Molecular Formula:
C15H20N2O4
Molecular Weight:
292.3303
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Product Description
Catalog Number:
AG01EKJQ
Chemical Name:
4-carbamoyl-2-(4-phenylbutanamido)butanoic acid
CAS Number:
491851-62-8
Molecular Formula:
C15H20N2O4
Molecular Weight:
292.3303
MDL Number:
MFCD13380514
IUPAC Name:
5-amino-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid
InChI:
InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21)
InChI Key:
XKQKXKRCMAJADR-UHFFFAOYSA-N
SMILES:
O=C(NC(C(=O)O)CCC(=O)N)CCCc1ccccc1
Properties
Complexity:
365  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.142g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
292.335g/mol
Monoisotopic Mass:
292.142g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Literature
Title Journal
Identification of phenylbutyrylglutamine, a new metabolite of phenylbutyrate metabolism in humans. Journal of mass spectrometry : JMS 20020601
Properties