(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(2,3-dihydro-1H-inden-2-yl)acetic acid

• ChemBase ID: 38583
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1ccc2c(c1)CC(C2)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](C1Cc2c(C1)cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)12-8-10-6-4-5-7-11(10)9-12/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: VCHHRDDQOOBPTC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(2,3-dihydro-1H-inden-2-yl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](2,3-dihydro-1H-inden-2-yl)acetic acid
• Synonyms: Boc-L-2-indanylglycine; Boc-(2-indanyl)-L-glycine; Boc-(2-indanyl)-Gly-OH; Boc-(2-茚满基)-L-甘氨酸

Database IDs

• CAS Number: 181227-47-4
• MDL Number: MFCD00671384
• PubChem SID: 161001890
• PubChem CID: 40428755

CALCULATED PROPERTIES

• Acid pKa: 4.0251775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4990562
• LogD (pH = 7.4): -0.16007027
• Log P: 2.9843807
• Molar Refractivity: 77.6999 cm^3
• Polarizability: 30.446585 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H21NO4

DETAILS

Sigma Aldrich - 669792

Packaging
500 mg in poly tube