2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 155786
• Molecular Formular: C16H29N3O5S3
• Molecular Mass: 439.61356
• Monoisotopic Mass: 439.12693404
• SMILES: CSCCC(C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)O)NC=O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)CCSC)NC(=O)C(CCSC)NC=O
• InChI: InChI=1S/C16H29N3O5S3/c1-25-7-4-11(17-10-20)14(21)18-12(5-8-26-2)15(22)19-13(16(23)24)6-9-27-3/h10-13H,4-9H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)
• InChIKey: JAGURBYHFCUGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-Formyl-Met-Met-Met

Database IDs

• CAS Number: 59881-03-7
• MDL Number: MFCD00037359
• PubChem SID: 24894828; 162249924
• PubChem CID: 3649844

CALCULATED PROPERTIES

• Acid pKa: 3.9047127
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5284768
• LogD (pH = 7.4): -3.138474
• Log P: 0.07268372
• Molar Refractivity: 111.3115 cm^3
• Polarizability: 43.636436 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 15
• 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

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C16H29N3O5S3

DETAILS

Sigma Aldrich - F2635

Amino Acid Sequence
Nfor-Met-Met-Met