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

• ChemBase ID: 38651
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: [C@H](Cc1cccs1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccs1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
• InChIKey: PXBMQFMUHRNKTG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130309-35-2; 201532-42-5
• MDL Number: MFCD00065677; MFCD00065676
• PubChem SID: 161001958
• PubChem CID: 7017916

CALCULATED PROPERTIES

• Log P: 4.614525
• Molar Refractivity: 106.1964 cm^3
• Polarizability: 42.238213 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.2070184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3024793
• LogD (pH = 7.4): 1.5858558

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C22H19NO4S

DETAILS

Sigma Aldrich - 670898

Packaging
1 g in poly tube