Geometry & MOs

Info

ID:	188612
PubChem CID:	77742152
Reduced:	S2O5N6C23H29 (1)
Stoich.:	A2B5C6D23E29 (1)
Weight, g/mol:	466.210387
ΔH_f, kcal/mol:	-125.43
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768435
Charge, e:	0

Chem-info

IUPAC name:

2-(1-carboxyethylamino)-4-phenylbutanoic acid;2-(naphthalen-2-ylamino)propanoic acid

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C2C(CC(S2)(CN3C4=C(C=CC=N4)N=C3SC)C(=O)N5CC(CO5)O)C(=O)N(C1=O)C

DOS

IR

Vibrations