Geometry & MOs

Info

ID:

85020

PubChem CID:

49871335

Reduced:

O8C41H62 (1)

Stoich.:

A8B41C62 (1)

Weight, g/mol:

351.168188

ΔHf, kcal/mol:

-395.39

Dipole, Da:

5.4

IP(EA), eV:

 -9.17(0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoic acid

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@H](C(=O)C[C@H](C(=O)C[C@]2([C@H](CC(=C3[C@@H]2/C=C(/CC[C@H]([C@@]4(CC[C@H](O4)C(=C)C[C@H]3O)C)O)\C)C)C(=O)C1)C(=O)OC)C(C)C)C

DOS

IR

Vibrations