(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid

• ChemBase ID: 152640
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32N2O5/c1-28(2,3)36-27(35)30-24(26(33)34)19-20-25(32)31-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: YEXNCDUSVVLUFM-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(triphenylmethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(triphenylmethylcarbamoyl)butanoic acid
• Synonyms: Nα-Boc-Nδ-trityl-L-glutamine; Boc-Gln(Trt)-OH; Boc-Gln(Trt)-OH; Nα-Boc-Nδ-三苯甲基-L-谷氨酰胺

Database IDs

• CAS Number: 132388-69-3
• MDL Number: MFCD00153305
• Beilstein Number: 4340082
• PubChem SID: 162246784; 24849551
• PubChem CID: 15138260

CALCULATED PROPERTIES

• Acid pKa: 3.7473974
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3809097
• LogD (pH = 7.4): 1.8481678
• Log P: 5.133924
• Molar Refractivity: 137.9298 cm^3
• Polarizability: 53.379734 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C29H32N2O5

DETAILS

Sigma Aldrich - 15563

Packaging
5 g in poly bottle