(2S)-2-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)propanamide; acetic acid

• ChemBase ID: 131702
• Molecular Formular: C23H32N6O6
• Molecular Mass: 488.53678
• Monoisotopic Mass: 488.23833277
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)N.CC(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C.CC(=O)O
• InChI: InChI=1S/C21H28N6O4.C2H4O2/c1-12(22)21(31)27-8-4-7-17(27)20(30)25-11-18(28)26-16(19(23)29)9-13-10-24-15-6-3-2-5-14(13)15;1-2(3)4/h2-3,5-6,10,12,16-17,24H,4,7-9,11,22H2,1H3,(H2,23,29)(H,25,30)(H,26,28);1H3,(H,3,4)/t12-,16-,17-;/m0./s1
• InChIKey: IWOGCGRUYRSYMO-BZJVTDFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)propanamide; acetic acid
• IUPAC Traditional name: (2S)-2-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)propanamide; acetic acid
• Synonyms: Ala-Pro-Gly-Trp amide acetate salt

Database IDs

• CAS Number: 144110-40-7
• MDL Number: MFCD00133053
• PubChem SID: 162225979
• PubChem CID: 71308466

CALCULATED PROPERTIES

• Acid pKa: 12.344556
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.986675
• LogD (pH = 7.4): -2.2971287
• Log P: -1.5362213
• Molar Refractivity: 113.1124 cm^3
• Polarizability: 45.120625 Å^3
• Polar Surface Area: 163.41 Å^2
• Rotatable Bonds: 8
• 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% (HPLC)

DETAILS

Sigma Aldrich - A0813

Biochem/physiol Actions
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