H-ASP-페-오

L-Aspartyl-L-phenylalanine

HCID 93078

기본 정보

CAS: 13433-09-5
표준 SMILES: N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
분자식: C13H16N2O5
평균 분자량: 280.28 g/mol
단동위원소 질량: 280.10592161

개요

Asp-Phe is a dipeptide formed from L-alpha-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite.

이름 및 식별자

우선 이름: L-Aspartyl-L-phenylalanine
IUPAC: (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
현지명: H-ASP-페-오
영어명: H-Asp-Phe-OH
분자식: C13H16N2O5
분자량: 280.28

이름 및 동의어

13433-09-5L-Aspartyl-L-phenylalanineAspartyl-phenylalanineAspartylphenylalanineN-L-alpha-aspartyl-L-PhenylAlanineDTXSID20928570(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid(3S)-3-amino-4-(((1S)-1-carboxy-2-phenylethyl)amino)-4-oxobutanoic acidRefChem:114637DTXCID801357335236-557-3H-ASP-PHE-OH

이름 더 보기

H-ASP-페-오AI311009AI3 11009AI3-11009Asp-Phe-OHL-Asp-L-PheAsp-Phe 96%ASPARTAME ACID

ASP-PHE(S)-3-Amino-4-(((S)-1-carboxy-2-phenylethyl)amino)-4-oxobutanoic acidDemethylaspartameAspartame EP Impurity BL-alpha-Aspartyl-L-phenylalanineMFCD00063155CHEMBL170376alpha-L-Aspartyl-L-phenylalanine

데이터베이스 식별자

CAS: 13433-09-5
PubChem CID: 93078
DTXSID: DTXSID20928570
ChEMBL: CHEMBL170376
ChEBI: CHEBI:73830
EC Number: 236-557-3
Nikkaji: J27.535B

물성

구조 계산 물성

XLogP: -3.3
극성 표면적: 130 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 20
형식 전하: 0
복잡도: 366

실험 및 물리화학적 성질

Melting Point236 - 239 °C

Physical DescriptionSolid

Collision Cross Section164.9 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 236 · 236-239 °C(lit.)
끓는 점: 423 °C · 423°C (rough estimate)
밀도: 1.2419 · 1.2419 (rough estimate)
굴절률: 1.645 · 1.6450 (estimate)
저장 조건: 2 · Keep in dark place,Sealed in dry,2-8°C
용해도: 5 · DMSO:5.0(Max Conc. mg/mL);17.84(Max Conc. mM)DMSO:PBS (pH 7.2) (1:2):0.3(Max Conc. mg/mL);1.07(Max Conc. mM)
물리적 상태: 가루
산도 계수 (pKa): 3.35 · 3.35±0.10(Predicted)
색상: 황백색에서 노란색, 베이지색, 주황색, 황갈색
BRN: 2817528 · 2817528
주요 응용: 펩타이드 합성
InChI: InChI=1/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/s3
InChIKey: YZQCXOFQZKCETR-DPIMBTEZNA-N
SMILES: C1(=CC=CC=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](N)CC(=O)O |&1:7,14,r|