Geometry & MOs

Info

ID:	139607
PubChem CID:	52570431
Reduced:	SO2N3C20H29 (1)
Stoich.:	AB2C3D20E29 (1)
Weight, g/mol:	397.200156
ΔH_f, kcal/mol:	-92.19
Dipole, Da:	7.78
IP(EA), eV:	-8.98(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC(=O)N2CCN(CC2)C(=O)NC3CCCCC3

DOS

IR

Vibrations