(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoic acid hydrate

• ChemBase ID: 288373
• Molecular Formular: C8H17NO6
• Molecular Mass: 223.22368
• Monoisotopic Mass: 223.10558727
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)CO.O
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.O
• InChI: InChI=1S/C8H15NO5.H2O/c1-8(2,3)14-7(13)9-5(4-10)6(11)12;/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12);1H2/t5-;/m0./s1
• InChIKey: JLIWGTMHYWJUPM-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoic acid hydrate
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoic acid hydrate
• Synonyms: (S)-2-((tert-Butoxycarbonyl)amino)-3-hydroxypropanoic acid hydrate

Database IDs

• CAS Number: 204191-40-2
• MDL Number: MFCD00150501
• PubChem SID: 180673904
• PubChem CID: 51358356

CALCULATED PROPERTIES

• Acid pKa: 3.7772732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8576726
• LogD (pH = 7.4): -3.4061964
• Log P: -0.1335239
• Molar Refractivity: 46.914 cm^3
• Polarizability: 18.691622 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%