CAS 104180-33-8|ammonium 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-3-methylbutanoate|PHE-LEU-GLU-GLU-VAL|ammonium 2-(2-{2-[2-(2-amino-3-...

General Information

Structure

Molecular Formula

C₃₀H₄₈N₆O₁₀

Molecular Mass

652.73632

Exact Mass

652.34319177

Charge

InChI

InChI=1S/C30H45N5O10.H3N/c1-16(2)14-22(34-26(40)19(31)15-18-8-6-5-7-9-18)29(43)33-20(10-12-23(36)37)27(41)32-21(11-13-24(38)39)28(42)35-25(17(3)4)30(44)45;/h5-9,16-17,19-22,25H,10-15,31H2,1-4H3,(H,32,41)(H,33,43)(H,34,40)(H,35,42)(H,36,37)(H,38,39)(H,44,45);1H3

InChIKey

QWCLJDKCIMEDLV-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C(Cc1ccccc1)N)C.[NH4+]

Isomeric Smiles

[NH4+].CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)[O-]

Calculated Properties

JChem

Acid pKa

3.1144533

H Acceptors

H Donor