(2S)-2-[(2S)-2-acetamido-3-phenylpropanamido]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

• ChemBase ID: 102094
• Molecular Formular: C20H20I2N2O5
• Molecular Mass: 622.19214
• Monoisotopic Mass: 621.94616775
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1
• InChIKey: DWIHCEZUWCRUES-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-acetamido-3-phenylpropanamido]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-acetamido-3-phenylpropanamido]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• Synonyms: N-Acetyl-Phe-(3,5-diiodo)-Tyr; Ac-Phe-3,5-diiodo-Tyr-OH; N-ACETYL-L-PHENYLALANYL-3,5-DIIODO-L-TYROSINE; N-乙酰基-苯丙氨酰基-3,5-二碘-酪氨酸

Database IDs

• CAS Number: 3786-08-1
• EC Number: 223-254-6
• MDL Number: MFCD00002180
• Beilstein Number: 3227527
• PubChem SID: 162088634
• PubChem CID: 440331

CALCULATED PROPERTIES

• Acid pKa: 2.6499898
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.79495454
• LogD (pH = 7.4): -0.30790257
• Log P: 3.5705926
• Molar Refractivity: 125.1824 cm^3
• Polarizability: 48.78086 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H20I2N2O5

DETAILS

MP Biomedicals - 02100122

White powder