(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-carbamimidamidopentanoic acid

• ChemBase ID: 59943
• Molecular Formular: C11H22N4O4
• Molecular Mass: 274.31678
• Monoisotopic Mass: 274.1641052
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)N
• InChI: InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t7-/m0/s1
• InChIKey: HSQIYOPBCOPMSS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-carbamimidamidopentanoic acid
• Synonyms: Nα-(tert-Butoxycarbonyl)-L-arginine; Nα-Boc-L-arginine; Boc-Arg-OH; N~2~-(tert-butoxycarbonyl)-L-arginine; Boc-Arg-OH; Nalpha-tert-Butoxycarbonyl-L-arginine; N(alpha)-Boc-L-arginine; Nα-(叔丁氧羰基)-L-精氨酸; Nα-Boc-L-精氨酸; N(α)-Boc-L-精氨酸

Database IDs

• CAS Number: 13726-76-6; 35897-34-8
• EC Number: 237-295-2
• MDL Number: MFCD00042632
• Beilstein Number: 2419628
• PubChem SID: 162064706; 24865572
• PubChem CID: 114667

CALCULATED PROPERTIES

• Acid pKa: 3.7277417
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.6478137
• LogD (pH = 7.4): -1.6418666
• Log P: -1.6418374
• Molar Refractivity: 78.7961 cm^3
• Polarizability: 26.542439 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Optical Rotation: [α]20/D -6.5°, c = 1 in acetic acid; -6.5 (c=1 in acetic acid)

Safety Information

• Storage Warning: 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%
• Impurities: 5-10% n-butanol
• Linear Formula: HN=C(NH2)NH(CH2)3CH(COOH)NHC(O)OC(CH3)3

DETAILS

Sigma Aldrich - 408484

Packaging
5 g in glass bottle