Molecule ID: 25203167

IUPAC Name: (2S)-2-azaniumyl-5-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-5-oxopentanoate

Description: The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3.

SMILES: N[C@@H](CCC(O)=NCCc1ccc(OCc2coc(C[NH3+])c2)cc1)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][P][C][C][C][Branch1][C][O][=N][C][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][O][C][Branch1][Ring1][C][NH3+1][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: -1.7