methyl (2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]propanoate

• ChemBase ID: 235232
• Molecular Formular: C12H22N2O5
• Molecular Mass: 274.31348
• Monoisotopic Mass: 274.15287181
• SMILES: C(=O)(N[C@H](C(=O)N[C@H](C(=O)OC)C)C)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C12H22N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7-8H,1-6H3,(H,13,15)(H,14,17)/t7-,8-/m0/s1
• InChIKey: KRWPOGQDZNCNLK-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]propanamido]propanoate
• Synonyms: methyl (2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]propanoate

Database IDs

• MDL Number: MFCD00235758
• PubChem SID: 164291142
• PubChem CID: 10671868

CALCULATED PROPERTIES

• Acid pKa: 12.287559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52276105
• LogD (pH = 7.4): 0.52275616
• Log P: 0.5227611
• Molar Refractivity: 67.4368 cm^3
• Polarizability: 26.827785 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%