(5S,8S,11S,12R)-11-((S)-sec-butyl)-1-(9H-fluoren-9-yl)-5,8-diisopropyl-12-methoxy-4,10-dimethyl-3,6,9-trioxo-2-oxa-4,7,10-triazatetradecan-14-oic acid

HCID 60042710

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 863971-44-2
표준 SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIKey: SMVBIYSFDNRJJI-FCUBIXSHSA-N
분자식: C36H51N3O7
평균 분자량: 637.8 g/mol

이름 및 식별자

우선 이름: (5S,8S,11S,12R)-11-((S)-sec-butyl)-1-(9H-fluoren-9-yl)-5,8-diisopropyl-12-methoxy-4,10-dimethyl-3,6,9-trioxo-2-oxa-4,7,10-triazatetradecan-14-oic acid
IUPAC: (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
영어명: Fmoc-3VVD-OH
분자식: C36H51N3O7
분자량: 637.81

이름 및 동의어

(5S,8S,11S,12R)-11-((S)-sec-butyl)-1-(9H-fluoren-9-yl)-5,8-diisopropyl-12-methoxy-4,10-dimethyl-3,6,9-trioxo-2-oxa-4,7,10-triazatetradecan-14-oic acidRefChem:404514863-366-8Fmoc-3vvd-OH863971-44-2UNII-46H5G5LP2T46H5G5LP2TMFCD28386982Fmoc-3VVD-OH (GMP)SCHEMBL10220901AKOS037650431PD171432

이름 더 보기

Fmoc-MeVal-Val-Dil-OHFMOC-3AA-OH4-[(2-{2-[(9HTripeptide (MMAE-3)Fmoc-3VVD-OH (Standard)FMOC-3VVD-OH, 10 mM in DMSOFmoc-Meval-val-dolaisoleucine-OH

(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acidL-Valinamide, N-((9H-fluoren-9-ylmethoxy)carbonyl)-N-methyl-L-valyl-N-((1S,2S)-1-((1R)-2-carboxy-1-methoxyethyl)-2-methylbutyl)-N-methyl-N-((9H-Fluoren-9-ylmethoxy)carbonyl)-N-methyl-L-valyl-N-((1S,2S)-1-((1R)-2-carboxy-1-methoxyethyl)-2-methylbutyl)-N-methyl-L-valinamideN-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-valyl-N-[(2R,3S,4S)-1-carboxy-2-methoxy-4-methylhexane-3-yl]-N-methyl-L-valinamideC36H51N3O7Fmoc-3AA-orlFmoc-3VVD-OH?orb1217574

데이터베이스 식별자

CAS: 863971-44-2
PubChem CID: 60042710
UNII: 46H5G5LP2T
EC Number: 863-366-8

물성

구조 계산 물성

XLogP: 6
극성 표면적: 125 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 16
무거운 원자 수: 46
형식 전하: 0
복잡도: 1,010

물리화학적 성질

끓는 점: 793 · 793.0±60.0 °C(Predicted)
밀도: 1.144 · 1.144±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, protect from light
용해도: 37 mg/mL · DMSO: ≥ 37 mg/mL (58.01 mM)
산도 계수 (pKa): 4.08 · 4.08±0.10(Predicted)
물리적 상태: Solid
색상: White to off-white
수용성: 0.1 mg/mL · Water: < 0.1 mg/mL (insoluble)
InChIKey: JDMOCVJBADMSJP-FCUBIXSHSA-N
SMILES: C(NC(=O)[C@H](C(C)C)N(C(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)C)(=O)[C@H](C(C)C)N([C@H]([C@H](OC)CC(O)=O)[C@@H](C)CC)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

개요Fmoc-3vvd-OH, chemically known as (5S,9S,11S,12R)-11-((S)-sec-butyl)-1-(9H-fluoren-9-yl)-5,9-diisopropyl-12-methoxy-4,10-dimethyl-3,6,8-trioxo-2-oxa-4,7,10-triazatetradecan-14-oic acid, is an antibody-drug conjugate (ADC) linker. Fmoc-3vvd-OH is also an intermediate in the synthesis of MMAE. The Fmoc protecting group can be removed with a base (usually piperidine) to reveal the methylated N-terminus of the peptide.