3-(1H-indol-3-yl)-2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 134039
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: CSCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC=O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)NC=O
• InChI: InChI=1S/C17H21N3O4S/c1-25-7-6-14(19-10-21)16(22)20-15(17(23)24)8-11-9-18-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,18H,6-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: AAIWVNZNCMTTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
• Synonyms: N-Formyl-Met-Trp

Database IDs

• CAS Number: 60189-52-8
• MDL Number: MFCD00081021
• PubChem SID: 162228316; 24894900
• PubChem CID: 3923232

CALCULATED PROPERTIES

• Acid pKa: 4.034914
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.41456193
• LogD (pH = 7.4): -2.0772722
• Log P: 1.0614343
• Molar Refractivity: 95.5422 cm^3
• Polarizability: 38.10305 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to tan crystalline

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: ≥90% (HPLC)

DETAILS

Sigma Aldrich - F6128

Amino Acid Sequence
NFor-Met-Trp