Tak 029
기본 정보
- CAS
176655-58-6- 표준 SMILES
COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1- InChIKey
CRFQJHNXTNBRQR-ZDUSSCGKSA-N- 분자식
- C19H23N5O7
- 평균 분자량
- 433.4 g/mol
- 단동위원소 질량
- 433.15974809
개요
structure in first source
이름 및 식별자
- 우선 이름
- Tak 029
- IUPAC
- 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid
- 영어명
- 1,3-Piperazinediacetic acid, 4-[[[4-(aminoiminomethyl)benzoyl]amino]acetyl]-2-oxo-, α3-methyl ester, (3S)- (9CI)
- 분자식
- C19H23N5O7
- 분자량
- 433.42
이름 및 동의어
TAK-029176655-58-6Tak 029UNII-Y4J25YSK684-(4-Amidinobenzoylglycyl)-3-methoxycarbonyl-2-oxopiperazine-1-acetic acid1,3-PIPERAZINEDIACETIC ACID, 4-(((4-(AMINOIMINOMETHYL)BENZOYL)AMINO)ACETYL)-2-OXO-, .ALPHA.3-METHYL ESTER, (3S)-1,3-PIPERAZINEDIACETIC ACID, 4-(((4-(AMINOIMINOMETHYL)BENZOYL)AMINO)ACETYL)-2-OXO-, .ALPHA.3-METHYL ESTER, (S)-1,3-Piperazinediacetic acid, 4-(((4-(aminoiminomethyl)benzoyl)amino)acetyl)-2-oxo-, alpha3-methyl ester, (3S)-1,3-Piperazinediacetic acid, 4-[[[4-(aminoiminomethyl)benzoyl]amino]acetyl]-2-oxo-, alpha3-methyl ester, (3S)-4-((4-AMIDINOBENZOYL)GLYCYL)-3-METHOXYCARBONYLMETHYL-2-OXO-PIPERAZINE-1-ACETIC ACID, S-RefChem:1871731,3-PIPERAZINEDIACETIC ACID, 4-(((4-(AMINOIMINOMETHYL)BENZOYL)AMINO)ACETYL)-2-OXO-, ALPHA3-METHYL ESTER, (S)-
이름 더 보기
1,3-Piperazinediacetic acid, 4-[[[4-(aminoiminomethyl)benzoyl]amino]acetyl]-2-oxo-, α3-methyl ester, (3S)- (9CI)
CHEMBL310081Y4J25YSK682-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acidorb1699184SCHEMBL6157636BDBM50062783AKOS0407496062-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-methoxycarbonyl-2-oxopiperazin-1-yl]acetic acid
데이터베이스 식별자
- CAS
176655-58-6- PubChem CID
- 9824171
- ChEMBL
CHEMBL310081- UNII
- Y4J25YSK68
- Nikkaji
- J921.535B
물성
구조 계산 물성
- XLogP
- -1.6
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 748
물리화학적 성질
- 녹는점
- 278 °C · 278 °C (decomp)
- 밀도
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.66 · 3.66±0.10(Predicted)
관련 반응
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