Molecule ID: 7016063

IUPAC Name: (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid

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

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

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

InChI: InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: -2.8