Geometry & MOs

Info

ID:

84133

PubChem CID:

49864476

Reduced:

SO11N14C49H79 (2)

Stoich.:

AB11C14D49E79 (2)

Weight, g/mol:

245.137556

ΔHf, kcal/mol:

-1028.72

Dipole, Da:

2.72

IP(EA), eV:

 -8.67(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CCSC)N

DOS

IR

Vibrations