Geometry & MOs

Info

ID:	135718
PubChem CID:	51921327
Reduced:	N3O6C22H25 (1)
Stoich.:	A3B6C22D25 (1)
Weight, g/mol:	427.174336
ΔH_f, kcal/mol:	-156.0
Dipole, Da:	11.12
IP(EA), eV:	-9.76(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(=O)N[C@H](C(C)C)C(=O)O[C@H](C)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations