methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate

C17H20F3NO3 — CID 166629804

IUPACmethyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C17H20F3NO3/c1-4-11(2)15(16(23)24-3)21-14(22)10-7-12-5-8-13(9-6-12)17(18,19)20/h5-11,15H,4H2,1-3H3,(H,21,22)/b10-7+/t11-,15-/m0/s1
InChIKeyQYBIHGYLUJIPFN-HSSPRWGWSA-N
MW343.35 g/mol
LogP3.42
Rot. Bonds6

About methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate (PubChem CID 166629804) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
PubChem CID166629804
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C17H20F3NO3/c1-4-11(2)15(16(23)24-3)21-14(22)10-7-12-5-8-13(9-6-12)17(18,19)20/h5-11,15H,4H2,1-3H3,(H,21,22)/b10-7+/t11-,15-/m0/s1
InChIKeyQYBIHGYLUJIPFN-HSSPRWGWSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate (CID 166629804) is methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
The InChIKey is QYBIHGYLUJIPFN-HSSPRWGWSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-4-11(2)15(16(23)24-3)21-14(22)10-7-12-5-8-13(9-6-12)17(18,19)20/h5-11,15H,4H2,1-3H3,(H,21,22)/b10-7+/t11-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate has a molecular weight of 343.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 166629804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).