Boc-Ile-OH - ≥99% , CAS No.13139-16-7

CAS: 13139-16-7 Cat. No.: B102996 분자식: C₁₁H₂₁NO₄ 분자량: 231.06 Beilstein Registry Number: 1711700 EC 번호: 236-074-8

GRADE & PURITY ≥99%

Synonyms

(2S,3S)-2-(tert-butoxycarbonyl-amino)-3-methyl-valeric acid | Boc-Ile | t-butyloxycarbonylisoleucine | (2S,3S)-2-(tert-butoxycarbonylamino)-3-methylpentanoic acid | Boc-DL-Ile-OH | AM20080225 | L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]- | (2S,3S)-2-{

Storage

2-8°C에서 보관

Shipped In

젖은 얼음

Specifications

동의어

(2S,3S)-2-(tert-butoxycarbonyl-amino)-3-methyl-valeric acid | Boc-Ile | t-butyloxycarbonylisoleucine | (2S,3S)-2-(tert-butoxycarbonylamino)-3-methylpentanoic acid | Boc-DL-Ile-OH | AM20080225 | L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]- | (2S,3S)-2-{

사양 및 순도

≥99%

보관 조건

2-8°C에서 보관

배송

젖은 얼음

순수함

≥99%

이름과 식별자

• Pubchem Sid: 504760918
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760918
• 정식 스마일: CCC(C)C(C(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• InChIKey: QJCNLJWUIOIMMF-YUMQZZPRSA-N
• INCHI: 1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• 이성체 SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• WGK 독일: 3
• 분자량: 231.06
• Beilstein: 1711700
• Reaxy-Rn: 1108050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1108050&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Isoleucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Isoleucine and derivatives
• Alternative Parents: Methyl-branched fatty acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in methanol. Insoluble in water.
• 특정 회전[α]: 2.7 ° (C=2, AcOH)
• 녹는점(°C): 60-69°C
• 분자량: 231.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 231.147 Da
• Monoisotopic Mass: 231.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1