(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 132320
• Molecular Formular: C33H54N4O6S
• Molecular Mass: 634.87006
• Monoisotopic Mass: 634.37640647
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](CCSC)NC=O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)NC=O
• InChI: InChI=1S/C21H31N3O6S.C12H23N/c1-13(2)10-17(23-19(27)16(22-12-25)8-9-31-3)20(28)24-18(21(29)30)11-14-4-6-15(26)7-5-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,12-13,16-18,26H,8-11H2,1-3H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30);11-13H,1-10H2/t16-,17-,18-;/m0./s1
• InChIKey: KOUWIQGLHGEHHW-UVJOBNTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid; dicha
• Synonyms: N-Formyl-Met-Leu-Tyr (dicyclohexylammonium) salt

Database IDs

• CAS Number: 100929-79-1
• MDL Number: MFCD00058241
• PubChem SID: 162226597
• PubChem CID: 71308543

CALCULATED PROPERTIES

• Acid pKa: 3.7971156
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.32833466
• LogD (pH = 7.4): -1.8903954
• Log P: 1.3766981
• Molar Refractivity: 117.4076 cm^3
• Polarizability: 45.841106 Å^3
• Polar Surface Area: 144.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

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

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - F5256

Amino Acid Sequence
NFor-Met-Leu-Tyr