Geometry & MOs

Info

ID:	229662
PubChem CID:	87568353
Reduced:	P2N12O21C125H148 (1)
Stoich.:	A2B12C21D125E148 (1)
Weight, g/mol:	310.098728
ΔH_f, kcal/mol:	-839.46
Dipole, Da:	4.59
IP(EA), eV:	-8.81(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-acetamido-3-(2-phenylethylcarbamoylsulfanyl)propanoic acid

Drug info:

Smile

CC(C)(C)[C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)N4CCN(C4=O)CC5=CC=CC=C5)C(OC(=O)OC([C@@H](C[C@@H](CC6=CC=C(C=C6)C7=CC=CC=N7)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](C(C)(C)C)N9CCN(C9=O)CC1=CC=CC=C1)OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)NC(=O)OC

DOS

IR

Vibrations