(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dichlorophenyl)propanoic acid

• ChemBase ID: 38932
• Molecular Formular: C14H17Cl2NO4
• Molecular Mass: 334.19508
• Monoisotopic Mass: 333.05346339
• SMILES: c1(cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: KSDWBXFRQWMWHO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2,4-dichlorophenyl)propanoic acid
• Synonyms: 2,4-Dichloro-L-phenylalanine, N-BOC protected; Boc-2,4-dichloro-L-phenylalanine; Boc-Phe(2,4-Cl2)-OH; Boc-2,4-dichloro-L-phenylalanine; Boc-Phe(2,4-Cl2)-OH; N-Boc-2,4-dichloro-L-phenylalanine; Boc-L-2,4-二氯苯丙氨酸; N-Boc-2,4-二氯苯基-L-丙氨酸

Database IDs

• CAS Number: 114873-04-0; 114873-12-0
• MDL Number: MFCD01862942
• PubChem SID: 161002239; 24848985
• PubChem CID: 2734683

CALCULATED PROPERTIES

• Acid pKa: 3.6255481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9070958
• LogD (pH = 7.4): 0.4438463
• Log P: 3.7778018
• Molar Refractivity: 79.5989 cm^3
• Polarizability: 31.356306 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137 °C; 133-137°C
• Optical Rotation: [α]20/D -31±3°, c = 1% in methanol; -31 (c=1 in methanol)

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

Product Information

• Purity: ≥98.0% (TLC); 95%
• Empirical Formula (Hill Notation): C14H17Cl2NO4

DETAILS

Sigma Aldrich - 14992

Packaging
1 g in poly bottle