Geometry & MOs

Info

ID:	147142
PubChem CID:	53786795
Reduced:	S2N7O16H31C36 (1)
Stoich.:	A2B7C16D31E36 (1)
Weight, g/mol:	187.084458
ΔH_f, kcal/mol:	-489.37
Dipole, Da:	8.27
IP(EA), eV:	-9.19(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butanoate

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=CC(=C(C=C2O1)OC(=O)C)OC(=O)C)C(=O)NC(C3=CC=C(C=C3)OCC(=O)O)C(=O)N[C@@H]4[C@H]5N(C4=O)C(=C(CS5)CSC6=NN=NN6CC(=O)O)C(=O)O

DOS

IR

Vibrations