4-methylbenzene-1-sulfonic acid benzyl 3-aminopropanoate

• ChemBase ID: 102275
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCCC(=O)OCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)
• InChIKey: FRHWYVGCFUQMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl 3-aminopropanoate
• IUPAC Traditional name: benzyl 3-aminopropanoate para-toluene sulfonate; toluenesulfonic acid benzyl 3-aminopropanoate
• Synonyms: beta-Alanine benzyl ester p-toluenesulfonate; H-beta-Ala-Obzl Tos; β-ALANINE BENZYL ESTER-p-TOLUENESULFONATE; β-Alanine benzyl ester p-toluenesulfonate salt; β-氨基丙酸苄酯 对甲苯磺酸盐

Database IDs

• CAS Number: 27019-47-2
• MDL Number: MFCD00039061
• PubChem SID: 162091196; 24890510
• PubChem CID: 13502100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0033357
• LogD (pH = 7.4): -0.90612197
• Log P: 0.9599044
• Molar Refractivity: 50.0845 cm^3
• Polarizability: 19.978762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-139°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H13NO2 · C7H8O3S

DETAILS

Sigma Aldrich - A1139

Biochem/physiol Actions
β-Alanine benzyl ester (β-Ala-OBzl) is used in the biochemical synthesis of β-alanyl peptides via aminopeptidase(s).