methyl (4S)-4-{[(tert-butoxy)carbonyl]amino}-5-hydroxypentanoate

• ChemBase ID: 61612
• Molecular Formular: C11H21NO5
• Molecular Mass: 247.28814
• Monoisotopic Mass: 247.14197278
• SMILES: C(=O)(CC[C@@H](CO)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: OC[C@@H](NC(=O)OC(C)(C)C)CCC(=O)OC
• InChI: InChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12-8(7-13)5-6-9(14)16-4/h8,13H,5-7H2,1-4H3,(H,12,15)/t8-/m0/s1
• InChIKey: SRVJJSKMYILGAM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4S)-4-{[(tert-butoxy)carbonyl]amino}-5-hydroxypentanoate
• IUPAC Traditional name: methyl (4S)-4-[(tert-butoxycarbonyl)amino]-5-hydroxypentanoate
• Synonyms: (S)-Methyl 4-[(tert-butoxycarbonyl)amino]-5-hydroxypentanoate

Database IDs

• CAS Number: 126587-35-7
• MDL Number: MFCD09271793
• PubChem SID: 162027353
• PubChem CID: 11107667

CALCULATED PROPERTIES

• Acid pKa: 14.192716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38585487
• LogD (pH = 7.4): 0.3858548
• Log P: 0.3858549
• Molar Refractivity: 61.0624 cm^3
• Polarizability: 24.379168 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%