(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-4-yl)propanoic acid

• ChemBase ID: 77326
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: N([C@@H](Cc1cscn1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncsc1
• InChI: InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-8(9(14)15)4-7-5-18-6-12-7/h5-6,8H,4H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
• InChIKey: RVXBTZJECMMZSB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-Thiazol-4-yl-D-alanine, N-BOC protected; (S)-2-(Boc-amino)-3-(4-thiazolyl)propionic acid; Boc-3-(4-thiazolyl)-L-alanine; Boc-β-(4-thiazolyl)-Ala-OH; (S)-2-(Boc-氨基)-3-(4-噻唑基)丙酸; Boc-3-(4-噻唑基)-L-丙氨酸

Database IDs

• CAS Number: 119434-75-2; 134107-69-0
• MDL Number: MFCD00079680; MFCD00079682
• PubChem SID: 162042199
• PubChem CID: 2734486

CALCULATED PROPERTIES

• Acid pKa: 3.9254825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37787187
• LogD (pH = 7.4): -1.970684
• Log P: 1.1017727
• Molar Refractivity: 64.6199 cm^3
• Polarizability: 25.41267 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C11H16N2O4S

DETAILS

Sigma Aldrich - 670553

Packaging
1 g in poly tube