(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-ynoic acid

• ChemBase ID: 38704
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#C
• Canonical SMILES: C#CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H17NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h1,3-6,8-11,17-18H,7,12H2,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: DJGMNCKHNMRKFM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-ynoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pent-4-ynoic acid
• Synonyms: L-2-Propargylglycine, N-FMOC protected; Fmoc-L-propargylglycine; (S)-2-(Fmoc-amino)-4-pentynoic acid; Fmoc-L-2-propargylglycine; Fmoc-propargyl-Gly-OH; Fmoc-propargyl-Gly-OH; N-Fmoc-L-propargylglycine; (S)-2-(Fmoc-氨基)-4-戊炔酸; Fmoc-L-2-炔丙基甘氨酸; N-Fmoc-L-炔丙基氨基乙酸

Database IDs

• CAS Number: 198561-07-8
• MDL Number: MFCD01075095
• Beilstein Number: 9151699
• PubChem SID: 161002011; 24845020
• PubChem CID: 2734461

CALCULATED PROPERTIES

• Acid pKa: 3.6693761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3768646
• LogD (pH = 7.4): -0.112299435
• Log P: 3.2052534
• Molar Refractivity: 92.1637 cm^3
• Polarizability: 36.579926 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C20H17NO4