Geometry & MOs

Info

ID:	387101
PubChem CID:	134983988
Reduced:	BrSN3O5C18H20 (1)
Stoich.:	ABC3D5E18F20 (1)
Weight, g/mol:	424.163436
ΔH_f, kcal/mol:	-128.66
Dipole, Da:	9.15
IP(EA), eV:	-9.15(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[(2S,3R)-3-methyl-3-phenoxy-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C[C@H]3[C@@H]2N(C(=O)C4=CC=C(N34)Br)OC)O

DOS

IR

Vibrations