CAS 21027-01-0 Z-Ala Prolinal (HCID 5388928)

기본 정보

CAS: 21027-01-0
표준 SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RSSOZTMMMIWOJB-AAEUAGOBSA-N
분자식: C16H20N2O5
평균 분자량: 320.34 g/mol
단동위원소 질량: 320.13722174

이름 및 식별자

우선 이름: Z-Ala Prolinal
IUPAC: (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
영어명: Z-Ala-Pro-OH
분자식: C16H20N2O5
분자량: 320.34

이름 및 동의어

Z-ALA PROLINAL(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid(2S)-1-((2S)-2-(((benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acidRefChem:1101121Z-ALA-PRO-OH21027-01-0MFCD00037335L-Proline, N-[(phenylmethoxy)carbonyl]-L-alanyl-((Benzyloxy)carbonyl)-L-alanyl-L-prolineN-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE(S)-1-((S)-2-(((Benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acidCbz-Ala-Pro-OH

이름 더 보기

NSC 333444Cbz-Ala-ProCBZ-L-ALA-PRON-cbz-ala-proZ-L-ALANYL-L-PROLINECbz-L-Alanyl-L-prolineN-Cbz-L-alanyl-L-proline

NSC-333444N-benzyloxycarbonyl-L-alanyl-L-proline(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acidZAHbenzyloxycarbonyl-alanyl-prolineP6X7ZC6L89SCHEMBL7334484RSSOZTMMMIWOJB-AAEUAGOBSA-N

데이터베이스 식별자

CAS: 21027-01-0
PubChem CID: 5388928
UNII: P6X7ZC6L89
Nikkaji: J475.735A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 95.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 448

물리화학적 성질

녹는점: 82 · 82-84 °C(Solv: dichloromethane (75-09-2); hexane (110-54-3))
끓는 점: 576.4 · 576.4±50.0 °C(Predicted)
밀도: 1.301 · 1.301±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
산도 계수 (pKa): 3.52 · 3.52±0.20(Predicted)
InChI: InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
InChIKey: RSSOZTMMMIWOJB-AAEUAGOBSA-N
SMILES: C(O)(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(OCC1=CC=CC=C1)=O