Cas no 50695-81-3 (b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctadecyl)-)
50695-81-3 structure
Product Name:b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctadecyl)-
CAS No:50695-81-3
MF:C24H45NO5
MW:427.617808103561
CID:376966
PubChem ID:6452240
Update Time:2025-04-19
b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctadecyl)- Chemical and Physical Properties
Names and Identifiers
-
- b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctadecyl)-
- 3-[2-carboxyethyl(octadecanoyl)amino]propanoic acid
- N-(2-carboxyethyl)-N-(1-oxooctadecyl)-beta-alanine
- 3,3'-(octadecanoylimino)dipropanoic acid (non-preferred name)
- EINECS 256-716-0
- NS00032125
- DTXSID70198746
- SCHEMBL8342893
- 50695-81-3
-
- Inchi： 1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25(20-18-23(27)28)21-19-24(29)30/h2-21H2,1H3,(H,27,28)(H,29,30)
- InChI Key： HYHKJBUKZOXUSV-UHFFFAOYSA-N
- SMILES： O=C(CCCCCCCCCCCCCCCCC)N(CCC(=O)O)CCC(=O)O
Computed Properties
- Exact Mass: 427.329774
- Monoisotopic Mass: 427.329774
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 30
- Rotatable Bond Count: 22
- Complexity: 435
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 7.1
- Topological Polar Surface Area: 94.9
Experimental Properties
- Density: 1.022
- Boiling Point: 596.7°C at 760 mmHg
- Flash Point: 314.7°C
- Refractive Index: 1.486
b-Alanine,N-(2-carboxyethyl)-N-(1-oxooctadecyl)- Related Literature
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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