(2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoic acid

• ChemBase ID: 39161
• Molecular Formular: C12H23NO5
• Molecular Mass: 261.31472
• Monoisotopic Mass: 261.15762284
• SMILES: [C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)(O)C(=O)O
• Canonical SMILES: CC(C[C@@H]([C@@H](C(=O)O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H23NO5/c1-7(2)6-8(9(14)10(15)16)13-11(17)18-12(3,4)5/h7-9,14H,6H2,1-5H3,(H,13,17)(H,15,16)/t8-,9-/m0/s1
• InChIKey: DJZCWTDKDFJARG-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoic acid
• IUPAC Traditional name: (2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoic acid
• Synonyms: Boc-(2R,3S)-3-amino-2-hydroxy-5-methylhexanoic acid; (2S,3S)-3-(Boc-amino)-2-hydroxy-5-methylhexanoic acid; (2S,3S)-3-(Boc-氨基)-2-羟基-5-甲基己酸

Database IDs

• CAS Number: 73397-27-0; 73397-28-1
• MDL Number: MFCD04974450; MFCD04972275
• PubChem SID: 161002468
• PubChem CID: 2762291

CALCULATED PROPERTIES

• Acid pKa: 4.0984516
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12194074
• LogD (pH = 7.4): -1.5627507
• Log P: 1.5371612
• Molar Refractivity: 65.0064 cm^3
• Polarizability: 25.964214 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%