methyl (2S)-2-amino-3-(tert-butoxy)propanoate hydrochloride

• ChemBase ID: 152027
• Molecular Formular: C8H18ClNO3
• Molecular Mass: 211.68642
• Monoisotopic Mass: 211.09752112
• SMILES: CC(C)(C)OC[C@@H](C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@H](COC(C)(C)C)N.Cl
• InChI: InChI=1S/C8H17NO3.ClH/c1-8(2,3)12-5-6(9)7(10)11-4;/h6H,5,9H2,1-4H3;1H/t6-;/m0./s1
• InChIKey: PCIABNBULSRKSU-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(tert-butoxy)propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(tert-butoxy)propanoate hydrochloride
• Synonyms: H-Ser(tBu)-Ome HCl; O-tert-Butyl-L-serine methyl ester hydrochloride; O-叔丁基-L-丝氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 17114-97-5
• MDL Number: MFCD00077108
• Beilstein Number: 2041979
• PubChem SID: 24887399; 162246173
• PubChem CID: 16218549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0099854
• LogD (pH = 7.4): 0.13714623
• Log P: 0.21735893
• Molar Refractivity: 45.3669 cm^3
• Polarizability: 18.471376 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Linear Formula: (CH3)3COCH2CH(NH2)COOCH3 · HCl

DETAILS

Sigma Aldrich - 78994

Packaging
5 g in glass bottle