(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid

• ChemBase ID: 77331
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: N([C@@H](Cc1cscc1)C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccsc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)/t20-/m0/s1
• InChIKey: LSBZJMRHROCYGY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-Thien-3-yl-D-alanine, N-FMOC protected; (S)-2-(Fmoc-amino)-3-(3-thienyl)propionic acid; Fmoc-3-(3-thienyl)-L-alanine; Fmoc-β-(3-thienyl)-Ala-OH; Fmoc-beta-(3-thienyl)-Ala-OH; N-Fmoc-3-(3-thienyl)-L-alanine; (S)-N-Fmoc-3-噻吩丙氨酸; Fmoc-L-3-(3-噻吩基)丙氨酸; Fmoc-β-(3-噻吩基)-Ala-OH; N-Fmoc-3-(3-噻吩基)-L-丙氨酸

Database IDs

• CAS Number: 220497-90-5; 186320-06-9
• MDL Number: MFCD00151916; MFCD00151915
• Beilstein Number: 9512976
• PubChem SID: 162042204; 24845011
• PubChem CID: 2734455

CALCULATED PROPERTIES

• Acid pKa: 4.2163033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1788173
• LogD (pH = 7.4): 1.459788
• Log P: 4.482085
• Molar Refractivity: 106.3019 cm^3
• Polarizability: 42.236645 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 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): C22H19NO4S