Neotame - analytical standard , CAS No.165450-17-9

CAS: 165450-17-9 Cat. No.: N132502 Molecular Weight: 378.46 Beilstein Registry Number: 8352678 EC Number: 605-408-8

GRADE & PURITY Analytical standard

Synonyms

(3S)-3-[(3,3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid | INS NO.961 | Neotame [NF] | NEOTAME [USP-RS] | DTXSID50167950 | FXEUKVKGTKDDIQ-UWVGGRQHSA-N | NEOTAME [FHFI] | GS-3213 | N-boc amino alcohol | DB0413

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3S)-3-[(3, 3-dimethylbutyl)amino]-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid | INS NO.961 | Neotame [NF] | NEOTAME [USP-RS] | DTXSID50167950 | FXEUKVKGTKDDIQ-UWVGGRQHSA-N | NEOTAME [FHFI] | GS-3213 | N-boc amino alcohol | DB0413

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC
• IUPAC Name: (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• InChIKey: HLIAVLHNDJUHFG-HOTGVXAUSA-N
• INCHI: 1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
• Isomeric SMILES: CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
• Molecular Weight: 378.46
• Beilstein: 8352678
• Reaxy-Rn: 37813603
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37813603&ln=

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: -57° (C=1,MeOH)
• Melt Point(°C): 86 °C
• Molecular Weight: 378.500 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 378.215 Da
• Monoisotopic Mass: 378.215 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 495.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ferry Saputra, Yu-Heng Lai, Rey Arturo T. Fernandez, Allan Patrick G. Macabeo, Hong-Thih Lai, Jong-Chin Huang, Chung-Der Hsiao.  (2021)  Acute and Sub-Chronic Exposure to Artificial Sweeteners at the Highest Environmentally Relevant Concentration Induce Less Cardiovascular Physiology Alterations in Zebrafish Larvae.  Biology-Basel,  10  (6): (548).  [PMID:34207293] [10.3390/biology10060548]

2. Mengzhen Wang, Ling Ling, Shuyi Wang, Chuan-Fan Ding.  (2024)  A homogeneous binary matrix assisted laser desorption/ionization time-of-flight mass spectrometry assay for determination of artificial sweeteners in beverages.  FOOD CHEMISTRY,      [PMID:39079360] [10.1016/j.foodchem.2024.140597]

3. Jing Xiao, Dali Zhuo, Jiayuan Tang, Jihong Chen, Chao Tan, Shu Zhang, Shichao Li, Zhirong Zou.  (2024)  Selective and sensitive detection of cyclamate in beverages using a portable pressure meter: A specific reaction-based analytical kit.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.110959]

4. Zhu Qingqing, Xie Fuwei, Zhao Ge, Yan Quanping, Hua Chenfeng, Shang Pingping, Chen Mantang, Chen Di, Ma Chengjie, Nie Cong.  (2026)  Development of a cell-based sweet perception model to study the metabolic effect of different sweeteners.  Scientific Reports,      [PMID:41748821] [10.1038/s41598-026-41678-x]