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C20H30N2O5CAS 165450-17-9378.47 g/mol

Open in Covalent MOL file
OONHOOOHHN
Carboxylic acidEsterSecondary amine

Properties

Molecular formula
C20H30N2O5
Molar mass
378.47 g/mol
Exact mass
378.2155 Da
pKa
4.11, 6.45, 7.7
logP
2.60Crippen estimate
Polar surface area
108.2 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
10
Stereocentres
S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 5 ECHA notifiers. Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
165450-17-9
SMILES
COC(=O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=O)O)NCCC(C)(C)C
InChIKey
HLIAVLHNDJUHFG-HOTGVXAUSA-N
InChI
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

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Names and synonyms

6 names
  • L-Phenylalanine, N-(3,3-dimethylbutyl)-L-α-aspartyl-, 2-methyl ester
  • L-Phenylalanine, N-[N-(3,3-dimethylbutyl)-L-α-aspartyl]-, 1-methyl ester
  • Mirasee
  • E 961
  • Mirasee 200
  • L,L-Neotame

Work with Neotame

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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