methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 70602
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)/t12-/m1/s1
• InChIKey: NQIFXJSLCUJHBB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
• Synonyms: (R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate; Boc-D-tyrosine methyl ester; Boc-D-Tyr-OMe; 丁氧羰基-D-酪氨酸-甲氧基酯

Database IDs

• CAS Number: 76757-90-9
• MDL Number: MFCD00057824
• Beilstein Number: 4704567
• PubChem SID: 162036317; 24849175
• PubChem CID: 7016055

CALCULATED PROPERTIES

• Acid pKa: 9.503845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4119983
• LogD (pH = 7.4): 2.4086552
• Log P: 2.4120412
• Molar Refractivity: 76.7393 cm^3
• Polarizability: 30.215832 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C15H21NO5