ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate

C15H19F3N2O4 — CID 70890771

IUPACethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1ccc(OCC)cc1)[C@@H](N)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-3-23-10-7-5-9(6-8-10)13(21)20-11(14(22)24-4-2)12(19)15(16,17)18/h5-8,11-12H,3-4,19H2,1-2H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyQXHDLUHGZLTWLW-NWDGAFQWSA-N
MW348.32 g/mol
LogP1.64
Rot. Bonds7

About ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate

ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 70890771) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate
PubChem CID70890771
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Nameethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1ccc(OCC)cc1)[C@@H](N)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-3-23-10-7-5-9(6-8-10)13(21)20-11(14(22)24-4-2)12(19)15(16,17)18/h5-8,11-12H,3-4,19H2,1-2H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyQXHDLUHGZLTWLW-NWDGAFQWSA-N
XLogP1.64
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate
CID 91487288
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
CID 77039288
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-ethoxybenzamide
CID 89072084
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate (CID 70890771) is ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate is CCOC(=O)[C@@H](NC(=O)c1ccc(OCC)cc1)[C@@H](N)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is QXHDLUHGZLTWLW-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-3-23-10-7-5-9(6-8-10)13(21)20-11(14(22)24-4-2)12(19)15(16,17)18/h5-8,11-12H,3-4,19H2,1-2H3,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 348.32 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 70890771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).