Geometry & MOs

Info

ID:	440126
PubChem CID:	135230026
Reduced:	NS2O5C10H15 (1)
Stoich.:	AB2C5D10E15 (1)
Weight, g/mol:	447.280715
ΔH_f, kcal/mol:	-225.73
Dipole, Da:	4.73
IP(EA), eV:	-9.37(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[1-(2,2,4,4,5-pentamethylhexyl)cyclopentanecarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1(CCCN1C(=S)SC(CC(=O)O)C(=O)O)O

DOS

IR

Vibrations