Geometry & MOs

Info

ID:	321063
PubChem CID:	126664610
Reduced:	ClS2N4O5C28H45 (1)
Stoich.:	AB2C4D5E28F45 (1)
Weight, g/mol:	356.173607
ΔH_f, kcal/mol:	-201.41
Dipole, Da:	4.7
IP(EA), eV:	-8.78(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H](C1)NC(=O)[C@H]([C@H](C2CCS(CC2)(O)O)C3=CC=C(C=C3)Cl)N)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5

DOS

IR

Vibrations