Molecule ID: 86289070

IUPAC Name: (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is an L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.

SMILES: N[C@H](C(=O)O)[C@@H](c1ccc(O)cc1)n1cncc1C[C@H](N)C(=O)O

SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=N][C][=C][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -5.6