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1196052-98-8 | Benzamide, N-[(1S)-3-[3-(2-aminocyclopropyl)phenoxy]-1-[[(phenylmethyl)amino]carbonyl]propyl]-, hydrochloride (1:1)
CAS No: 1196052-98-8 Catalog No: AG000P9Y MDL No:MFCD20265637
Product Description
Catalog Number:
AG000P9Y
Chemical Name:
Benzamide, N-[(1S)-3-[3-(2-aminocyclopropyl)phenoxy]-1-[[(phenylmethyl)amino]carbonyl]propyl]-, hydrochloride (1:1)
CAS Number:
1196052-98-8
Molecular Formula:
C27H30ClN3O3
Molecular Weight:
479.9984
MDL Number:
MFCD20265637
IUPAC Name:
N-[(2S)-4-[3-[(1S,2R)-2-aminocyclopropyl]phenoxy]-1-(benzylamino)-1-oxobutan-2-yl]benzamide;hydrochloride
InChI:
InChI=1S/C27H29N3O3.ClH/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19;/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31);1H/t23-,24+,25-;/m0./s1
InChI Key:
PIDNCMVGQXYHNF-XFDHIDHYSA-N
SMILES:
O=C([C@@H](NC(=O)c1ccccc1)CCOc1cccc(c1)C1CC1N)NCc1ccccc1.Cl
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
479.198g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
480.005g/mol
Monoisotopic Mass:
479.198g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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