methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate

C16H20FNO3 — CID 166631182

IUPACmethyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C16H20FNO3/c1-4-11(2)15(16(20)21-3)18-14(19)10-7-12-5-8-13(17)9-6-12/h5-11,15H,4H2,1-3H3,(H,18,19)/b10-7+/t11-,15-/m0/s1
InChIKeyXAXBNJJTIITAMV-HSSPRWGWSA-N
MW293.34 g/mol
LogP2.54
Rot. Bonds6

About methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate (PubChem CID 166631182) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
PubChem CID166631182
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C16H20FNO3/c1-4-11(2)15(16(20)21-3)18-14(19)10-7-12-5-8-13(17)9-6-12/h5-11,15H,4H2,1-3H3,(H,18,19)/b10-7+/t11-,15-/m0/s1
InChIKeyXAXBNJJTIITAMV-HSSPRWGWSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.54
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)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate (CID 166631182) is methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate?
The InChIKey is XAXBNJJTIITAMV-HSSPRWGWSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-4-11(2)15(16(20)21-3)18-14(19)10-7-12-5-8-13(17)9-6-12/h5-11,15H,4H2,1-3H3,(H,18,19)/b10-7+/t11-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate has a molecular weight of 293.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 166631182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).