(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 38580
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1scc(c1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1cscc1)C(=O)O
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
• InChIKey: VJYLMXXKPBZDHN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](thiophen-3-yl)acetic acid
• Synonyms: (S)-2-[(tert-Butoxycarbonyl)amino]-2-(3-thienyl)acetic acid; Boc-(S)-3-thienylglycine; Boc-L-(3-thienyl)glycine; (S)-2-[(叔丁氧羰基)氨基]-2-(3-噻吩基)乙酸; Boc-(S)-3-噻吩基甘氨酸

Database IDs

• CAS Number: 910309-12-5
• MDL Number: MFCD02682479
• PubChem SID: 161001887
• PubChem CID: 7023004

CALCULATED PROPERTIES

• Acid pKa: 4.182342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7260821
• LogD (pH = 7.4): -0.9839003
• Log P: 2.0614932
• Molar Refractivity: 62.3401 cm^3
• Polarizability: 24.402925 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +111±5°, c = 1 in ethanol

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Empirical Formula (Hill Notation): C11H15NO4S

DETAILS

Sigma Aldrich - 711888

Packaging
250 mg in glass bottle