Free Chemical Databases
-
[Synonyms]
NSC169152
17331-79-2
[Structure]
[ Properties Computed from Structure]
Molecular Weight 279.29178 [g/mol] Molecular Formula C13H17N3O4 XLogP -0.1 H-Bond Donor 3 H-Bond Acceptor 4 Rotatable Bond Count 7 Tautomer Count 8 Exact Mass 279.121906 MonoIsotopic Mass 279.121906 Topological Polar Surface Area 111 Heavy Atom Count 20 Formal Charge 0 Complexity 354 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: phenylmethyl N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]carbamate
Canonical SMILES: CC(C(=O)N)NC(=O)CNC(=O)OCC1=CC=CC=C1
InChI: InChI=1/C13H17N3O4/c1-9(12(14)18)16-11(17)7-15-13(19)20-8-10-5-3-2-4-6-
10/h2-6,9H,7-8H2,1H3,(H2,14,18)(H,15,19)(H,16,17)/f/h15-16H,14H2
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