2-Amino-3-methylpentanoic acid

H-ALLO-ILE-OH · L-allo-Ile-OH · allo-l-isoleucine · (2S,3R)-2-AMINO-3-METHYLPENTANOIC ACID · NSC 206282 · Brn 1721791 · H-allo-lle-OH · H-L-ALLO-ILE-OH

https://huagongshe.com/ko/chemical/791

식별자 및 물리적 특성

CAS No.	1509-34-8
분자식	C6H13NO2
평균 분자량	131.17 g/mol
단동위원소 질량	131.09462866 g/mol
SMILES	CCC(C)C(N)C(=O)O
InChIKey	AGPKZVBTJJNPAG-UHFFFAOYSA-N
PubChem CID	791
ChEBI	CHEBI:38264
EC No.	221-464-2
DTXSID	DTXSID80901480

화학 및 물리적 성질

XLogP	-1.7
극성 표면적	63.3
수소 결합 공여자 수	2
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	9
형식 전하	0
복잡도	103
물질 분류	Biological Agents -> Amino Acids and Derivatives
의약품	Pharmaceuticals
LogP(분배 계수)	-1.70
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
용해도	21.4 mg/mL at 25 °CSoluble in waterInsoluble in etherInsoluble (in ethanol)메탄올(약간 용해됨, 가열), 물(약간 용해됨, 초음파 처리)
끓는 점	225.00 to 226.00 °C. @ 760.00 mm Hg225.8±23.0 °C(Predicted)
녹는점	275 °C~285 °C
Physical Description	Glistening solid[Merck Index] White powder[Sigma-Aldrich MSDS]White crystalline powderodourless
밀도	1.2930 (estimate)
굴절률	1.4630 (estimate)
저장 조건	Store at RT.
물리적 상태	가루
pKa(산도 계수)	2.57±0.24(Predicted)
색상	하얀색
용해도	28.18g/L(20℃)
BRN	1721791
InChI	1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
InChIKey	AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES	CC[C@@H](C)[C@H](N)C(O)=O

화학적 성질

White to off-white powder

안전 및 규제

규제 정보	Chemical: DL-Isoleucine
기타 안전 정보	IMAP assessments - DL-Isoleucine: Environment tier I assessment
유해성 요약	Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS]
노출 경로	Absorbed from the small intestine by a sodium-dependent active-transport process
독성 요약	(Applies to Valine, Leucine and Isoleucine) <br/>This group of essential amino acids are identified as the branched-chain amino acids, BCAAs. Because this arrangement of carbon atoms cannot be made by humans, these amino acids are an essential element in the diet. The catabolism of all three compounds initiates in muscle and yields NADH and FADH2 which can be utilized for ATP generation. The catabolism of all three of these amino acids uses the same enzymes in the first two steps. The first step in each case is a transamination using a single BCAA aminotransferase, with a-ketoglutarate as amine acceptor. As a result, three different a-keto acids are produced and are oxidized using a common branched-chain a-keto acid dehydrogenase, yielding the three different CoA derivatives. Subsequently the metabolic pathways diverge, producing many intermediates. <br/>The principal product from valine is propionylCoA, the glucogenic precursor of succinyl-CoA. Isoleucine catabolism terminates with production of acetylCoA and propionylCoAthus isoleucine is both glucogenic and ketogenic. Leucine gives rise to acetylCoA and acetoacetylCoA, and is thus classified as strictly ketogenic. <br/>There are a number of genetic diseases associated with faulty catabolism of the BCAAs. The most common defect is in the branched-chain a-keto acid dehydrogenase. Since there is only one dehydrogenase enzyme for all three amino acids, all three a-keto acids accumulate and are excreted in the urine. The disease is known as Maple syrup urine disease because of the characteristic odor of the urine in afflicted individuals. Mental retardation in these cases is extensive. Unfortunately, since these are essential amino acids, they cannot be heavily restricted in the dietultimately, the life of afflicted individuals is short and development is abnormal The main neurological problems are due to poor formation of myelin in the CNS.
Signs and Symptoms	Symptoms of hypoglycemia
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
수질 위해 등급(WGK)	3
RTECS 번호	BA2933000
독성	rat,LD50,intraperitoneal,6954mg/kg (6954mg/kg),Archives of Biochemistry and Biophysics. Vol. 58, Pg. 253, 1955.
관세 코드	29224985
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36
저장 분류	11 - Combustible Solids