Geometry & MOs

Info

ID:	271738
PubChem CID:	103690285
Reduced:	NSO3C12H19 (1)
Stoich.:	ABC3D12E19 (1)
Weight, g/mol:	333.160994
ΔH_f, kcal/mol:	-128.11
Dipole, Da:	2.09
IP(EA), eV:	-8.76(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)OCC)SC1=NC(=C(O1)C)C

DOS

IR

Vibrations