methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate

C19H24F3NO4 — CID 91730313

IUPACmethyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H24F3NO4/c1-13(2)12-15(10-11-16(24)26-3)23-17(25)18(27-4,19(20,21)22)14-8-6-5-7-9-14/h5-11,13,15H,12H2,1-4H3,(H,23,25)/b11-10+/t15-,18+/m1/s1
InChIKeyAASHPAXULKLTFI-ILRDDGFCSA-N
MW387.40 g/mol
LogP3.35
Rot. Bonds8

About methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate

methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate (PubChem CID 91730313) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate
PubChem CID91730313
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Namemethyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H24F3NO4/c1-13(2)12-15(10-11-16(24)26-3)23-17(25)18(27-4,19(20,21)22)14-8-6-5-7-9-14/h5-11,13,15H,12H2,1-4H3,(H,23,25)/b11-10+/t15-,18+/m1/s1
InChIKeyAASHPAXULKLTFI-ILRDDGFCSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate (CID 91730313) is methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate is COC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate?
The InChIKey is AASHPAXULKLTFI-ILRDDGFCSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-13(2)12-15(10-11-16(24)26-3)23-17(25)18(27-4,19(20,21)22)14-8-6-5-7-9-14/h5-11,13,15H,12H2,1-4H3,(H,23,25)/b11-10+/t15-,18+/m1/s1.
What are the key properties of methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate?
methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate has a molecular weight of 387.40 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-6-methyl-4-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]hept-2-enoate is sourced from PubChem (CID 91730313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).