2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetic acid

• ChemBase ID: 131087
• Molecular Formular: C30H37N5O7
• Molecular Mass: 579.64408
• Monoisotopic Mass: 579.26929855
• SMILES: c1ccc(cc1)CC(C(=O)N1CCCC1C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: OC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)N)Cc1ccccc1
• InChI: InChI=1S/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38)
• InChIKey: PKKIDZFGRQACGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetic acid
• IUPAC Traditional name: ({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetic acid
• Synonyms: β-Casomorphin Fragment 1-5 hydrochloride

Database IDs

• CAS Number: 72122-63-5
• MDL Number: MFCD00076332
• PubChem SID: 24892758; 162225365
• PubChem CID: 3582574

CALCULATED PROPERTIES

• Acid pKa: 3.4639895
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.003175
• LogD (pH = 7.4): -2.1575716
• Log P: -2.0062099
• Molar Refractivity: 151.7901 cm^3
• Polarizability: 59.16992 Å^3
• Polar Surface Area: 182.37 Å^2
• Rotatable Bonds: 11
• 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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - C5147

Amino Acid Sequence
Tyr-Pro-Phe-Pro-Gly