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201853-23-8 | Hexanamide, 2,6-diamino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, (2S)-, monoacetate (9CI)
CAS No: 201853-23-8 Catalog No: AG0027VI MDL No:MFCD00152123
Product Description
Catalog Number:
AG0027VI
Chemical Name:
Hexanamide, 2,6-diamino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, (2S)-, monoacetate (9CI)
CAS Number:
201853-23-8
Molecular Formula:
C18H25N3O5
Molecular Weight:
363.4082
MDL Number:
MFCD00152123
IUPAC Name:
acetic acid;(2S)-2,6-diamino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
InChI:
InChI=1S/C16H21N3O3.C2H4O2/c1-10-8-15(20)22-14-9-11(5-6-12(10)14)19-16(21)13(18)4-2-3-7-17;1-2(3)4/h5-6,8-9,13H,2-4,7,17-18H2,1H3,(H,19,21);1H3,(H,3,4)/t13-;/m0./s1
InChI Key:
WDJKEVUJJYOHPM-ZOWNYOTGSA-N
SMILES:
CC(=O)O.NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
363.179g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
363.414g/mol
Monoisotopic Mass:
363.179g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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