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123314-39-6 | Pentanamide, 2-amino-5-[(aminocarbonyl)amino]-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, hydrobromide, (S)- (9CI)
CAS No: 123314-39-6 Catalog No: AG000KBI MDL No:
Product Description
Catalog Number:
AG000KBI
Chemical Name:
Pentanamide, 2-amino-5-[(aminocarbonyl)amino]-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, hydrobromide, (S)- (9CI)
CAS Number:
123314-39-6
Molecular Formula:
C16H21BrN4O4
Molecular Weight:
413.2663
IUPAC Name:
(2S)-2-amino-5-(carbamoylamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrobromide
InChI:
InChI=1S/C16H20N4O4.BrH/c1-9-7-14(21)24-13-8-10(4-5-11(9)13)20-15(22)12(17)3-2-6-19-16(18)23;/h4-5,7-8,12H,2-3,6,17H2,1H3,(H,20,22)(H3,18,19,23);1H/t12-;/m0./s1
InChI Key:
XYOHUMXDURSJOW-YDALLXLXSA-N
SMILES:
NC(=O)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N.Br
Properties
Complexity:
534
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
412.075g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
413.272g/mol
Monoisotopic Mass:
412.075g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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