Molecule ID: 9899628

IUPAC Name: (2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoic acid

Description: The molecule is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-isoleucine.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)CC(=O)O)C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6-,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: -3.5