(2S)-3-(4-iodophenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid

• ChemBase ID: 134247
• Molecular Formular: C21H30IN3O5S
• Molecular Mass: 563.44947
• Monoisotopic Mass: 563.09509008
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)I)C(=O)O)NC(=O)[C@H](CCSC)NC=O
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)I)CC(C)C)NC=O
• InChI: InChI=1S/C21H30IN3O5S/c1-13(2)10-17(24-19(27)16(23-12-26)8-9-31-3)20(28)25-18(21(29)30)11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18H,8-11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t16-,17-,18-/m0/s1
• InChIKey: RDQXFDPVOCUTTL-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-iodophenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-iodophenyl)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]propanoic acid
• Synonyms: N-Formyl-Met-Leu-p-iodo-Phe

Database IDs

• CAS Number: 105931-59-7
• MDL Number: MFCD00237680
• PubChem SID: 162228524; 24894922
• PubChem CID: 71308778

CALCULATED PROPERTIES

• Acid pKa: 3.3232927
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.44845298
• LogD (pH = 7.4): -0.8118699
• Log P: 2.6092079
• Molar Refractivity: 128.7892 cm^3
• Polarizability: 50.385345 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 13
• 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: ≥85% (HPLC)

DETAILS

Sigma Aldrich - F6882

Amino Acid Sequence
NFor-Met-Leu-pI-Phe