potassium sulfuric acid 2-[bis(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl)amino]acetate

• ChemBase ID: 152555
• Molecular Formular: C38H40KN3O10S
• Molecular Mass: 769.9016
• Monoisotopic Mass: 769.20714718
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCN(CCCNC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)[O-].OS(=O)(=O)O.[K+]
• Canonical SMILES: OS(=O)(=O)O.[O-]C(=O)CN(CCCNC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=O)OCC1c2ccccc2c2c1cccc2.[K+]
• InChI: InChI=1S/C38H39N3O6.K.H2O4S/c42-36(43)23-41(21-9-19-39-37(44)46-24-34-30-15-5-1-11-26(30)27-12-2-6-16-31(27)34)22-10-20-40-38(45)47-25-35-32-17-7-3-13-28(32)29-14-4-8-18-33(29)35;;1-5(2,3)4/h1-8,11-18,34-35H,9-10,19-25H2,(H,39,44)(H,40,45)(H,42,43);;(H2,1,2,3,4)/q;+1;/p-1
• InChIKey: UJLDYJZWBMMNRT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium sulfuric acid 2-[bis(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl)amino]acetate
• IUPAC Traditional name: potassium sulfuric acid 2-[bis(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl)amino]acetate
• Synonyms: N,N-Bis[3-(Fmoc-amino)propyl]glycin sulfate potassium salt; N,N-Bis[3-(Fmoc-amino)propyl]glycine potassium sulfate; N,N-双[3-(芴甲氧羰基-氨基)丙基]甘氨酸硫酸 钾盐; N,N-双[3-(Fmoc-氨基)丙基]甘氨酸硫酸钾

Database IDs

• MDL Number: MFCD00674497
• PubChem SID: 162246700; 24848901
• PubChem CID: 69641025

CALCULATED PROPERTIES

• Acid pKa: 1.1214913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7115066
• LogD (pH = 7.4): 2.7100914
• Log P: 2.7114866
• Molar Refractivity: 190.6998 cm^3
• Polarizability: 71.87301 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Impurities: ≤1 mol/mol KHSO4
• Empirical Formula (Hill Notation): C38H39N3O6 · xKHSO4

DETAILS

Sigma Aldrich - 14832

Packaging
1 g in glass bottle