(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanoic acid; acetic acid

• ChemBase ID: 153390
• Molecular Formular: C14H29N3O5
• Molecular Mass: 319.39716
• Monoisotopic Mass: 319.21072104
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N.CC(=O)O
• Canonical SMILES: CC(=O)O.NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)N
• InChI: InChI=1S/C12H25N3O3.C2H4O2/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13;1-2(3)4/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1H3,(H,3,4)/t9-,10-;/m0./s1
• InChIKey: VAGRBXWQTXIVKV-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanoic acid; acetic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanoic acid; acetic acid
• Synonyms: Lys-Leu acetate salt

Database IDs

• CAS Number: 103404-72-4
• MDL Number: MFCD00058377
• PubChem SID: 162247529
• PubChem CID: 56845970

CALCULATED PROPERTIES

• Acid pKa: 3.8717153
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.9434137
• LogD (pH = 7.4): -3.3225517
• Log P: -2.3785868
• Molar Refractivity: 68.7805 cm^3
• Polarizability: 27.62865 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H25N3O3