(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid

C18H30F6N2O7 — CID 158514842

IUPAC(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
SMILESCCOC(=O)CC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.C[C@@H](C(=O)O)N(C)C(CCO)C(F)(F)F
InChIInChI=1S/C10H16F3NO4.C8H14F3NO3/c1-4-18-8(15)5-7(10(11,12)13)14(3)6(2)9(16)17;1-5(7(14)15)12(2)6(3-4-13)8(9,10)11/h6-7H,4-5H2,1-3H3,(H,16,17);5-6,13H,3-4H2,1-2H3,(H,14,15)/t6-,7?;5-,6?/m00/s1
InChIKeyHLMRIUGYTXLZKL-PBWXSBLHSA-N
MW500.43 g/mol
LogP1.98
Rot. Bonds11

About (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid

(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid (PubChem CID 158514842) has the molecular formula C18H30F6N2O7 and a molecular weight of 500.43 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
PubChem CID158514842
Molecular FormulaC18H30F6N2O7
Molecular Weight500.43 g/mol
Exact Mass500.20
IUPAC Name(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
SMILESCCOC(=O)CC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.C[C@@H](C(=O)O)N(C)C(CCO)C(F)(F)F
InChIInChI=1S/C10H16F3NO4.C8H14F3NO3/c1-4-18-8(15)5-7(10(11,12)13)14(3)6(2)9(16)17;1-5(7(14)15)12(2)6(3-4-13)8(9,10)11/h6-7H,4-5H2,1-3H3,(H,16,17);5-6,13H,3-4H2,1-2H3,(H,14,15)/t6-,7?;5-,6?/m00/s1
InChIKeyHLMRIUGYTXLZKL-PBWXSBLHSA-N
XLogP1.98
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
1-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
CID 145202564
Unk-N(Pr)Hse-OH.H-Ala(F3)-OH
CID 159284824
2-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 61818916
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 61818917
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 62639785
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 62826374
3-[Bis(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63073159
4,4,4-Trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid
CID 63073656
4,4,4-Trifluoro-3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]butanoic acid
CID 63075247
3-[2-Ethoxyethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63692151
3-[2-Ethoxyethyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 81067557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid (CID 158514842) is (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid is CCOC(=O)CC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.C[C@@H](C(=O)O)N(C)C(CCO)C(F)(F)F.
What is the InChIKey of (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
The InChIKey is HLMRIUGYTXLZKL-PBWXSBLHSA-N. The full InChI is InChI=1S/C10H16F3NO4.C8H14F3NO3/c1-4-18-8(15)5-7(10(11,12)13)14(3)6(2)9(16)17;1-5(7(14)15)12(2)6(3-4-13)8(9,10)11/h6-7H,4-5H2,1-3H3,(H,16,17);5-6,13H,3-4H2,1-2H3,(H,14,15)/t6-,7?;5-,6?/m00/s1.
What are the key properties of (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid has a molecular weight of 500.43 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 158514842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).