tert-butyl N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamate

• ChemBase ID: 140725
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)[C@H](c1ccccc1)O
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(9-16)12(17)10-7-5-4-6-8-10/h4-8,11-12,16-17H,9H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: WEIHMMMBXBQYNT-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamate
• Synonyms: (1S,2S)-(+)-N-Boc-2-amino-1-phenyl-1,3-propanediol; (1S,2S)-(+)-N-Boc-2-氨基-1-苯基-1,3-丙二醇

Database IDs

• MDL Number: MFCD03844663
• PubChem SID: 162234965; 24884498
• PubChem CID: 10890841

CALCULATED PROPERTIES

• Polarizability: 28.213713 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.505292
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3304417
• LogD (pH = 7.4): 1.3304415
• Log P: 1.3304417
• Molar Refractivity: 71.3294 cm^3

PROPERTIES

Physical Property

• Melting Point: 73-77 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H21NO4

DETAILS

Sigma Aldrich - 661066

Packaging
1, 5 g in glass bottle