Molecule ID: 6991995

IUPAC Name: (2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

Description: The molecule is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of a Tyr-Arg.

SMILES: N=C(N)NCCC[C@H](N=C(O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)O

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

InChI: InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -3.6