(2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid

• ChemBase ID: 102704
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1
• InChIKey: OIDKVWTWGDWMHY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
• Synonyms: Pro-Tyr; L-PROLYL-L-TYROSINE

Database IDs

• CAS Number: 19786-36-8
• PubChem SID: 162088169
• PubChem CID: 152264

CALCULATED PROPERTIES

• Acid pKa: 3.492311
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7559029
• LogD (pH = 7.4): -1.7572974
• Log P: -1.7536331
• Molar Refractivity: 71.9616 cm^3
• Polarizability: 28.22573 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102736

Crystalline