(2R)-2-({[(tert-butoxy)carbonyl]amino}methyl)-3-methylbutanoic acid

• ChemBase ID: 88265
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: N(C[C@H](C(=O)O)C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
• InChIKey: IGJIQZVMCRTQQX-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[(tert-butoxy)carbonyl]amino}methyl)-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(tert-butoxycarbonyl)amino]methyl}-3-methylbutanoic acid
• Synonyms: (R)-2-(((tert-Butoxycarbonyl)amino)methyl)-3-methylbutanoic acid; (R)-N-Boc-2-isopropyl-β-alanine; (R)-2-[(Boc-amino)methyl]-3-methylbutyric acid; (2S)-2-{[(tert-Butoxycarbonyl)amino]methyl}-3-methylbutyric acid; (2S)-2-{[(tert-Butoxycarbonyl)amino]methyl}-3-methylbutanoic acid; (2R)-2-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)-3-METHYLBUTANOIC ACID; (R)-(N)-Boc-2-异丙基-β-丙氨酸; (R)-2-[(Boc-氨基)甲基]-3-甲基丁酸

Database IDs

• CAS Number: 191664-14-9; 210346-16-0
• MDL Number: MFCD07372879; MFCD07372880
• PubChem SID: 162075245
• PubChem CID: 44119515

CALCULATED PROPERTIES

• Acid pKa: 4.6046257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.909825
• LogD (pH = 7.4): -0.86633974
• Log P: 1.8562086
• Molar Refractivity: 59.2999 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-126 °C
• Optical Rotation: [α]22/D -3.0°, c = 0.5 in methanol

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H21NO4