[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium

C17H23FNO3Y- — CID 59753083

IUPAC[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium
SMILESCCCC(=O)O[C@H](c1cc[c-]cc1)[C@@H](CF)NC(=O)C(C)C.[Y]
InChIInChI=1S/C17H23FNO3.Y/c1-4-8-15(20)22-16(13-9-6-5-7-10-13)14(11-18)19-17(21)12(2)3;/h6-7,9-10,12,14,16H,4,8,11H2,1-3H3,(H,19,21);/q-1;/t14-,16-;/m1./s1
InChIKeyGVFOQFCKEAYFIA-VNYZMKMESA-N
MW397.28 g/mol
LogP2.98
Rot. Bonds8

About [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium

[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium (PubChem CID 59753083) has the molecular formula C17H23FNO3Y- and a molecular weight of 397.28 g/mol. Its IUPAC name is [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium.

Molecular Properties

Compound Name[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium
PubChem CID59753083
Molecular FormulaC17H23FNO3Y-
Molecular Weight397.28 g/mol
Exact Mass397.07
IUPAC Name[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium
SMILESCCCC(=O)O[C@H](c1cc[c-]cc1)[C@@H](CF)NC(=O)C(C)C.[Y]
InChIInChI=1S/C17H23FNO3.Y/c1-4-8-15(20)22-16(13-9-6-5-7-10-13)14(11-18)19-17(21)12(2)3;/h6-7,9-10,12,14,16H,4,8,11H2,1-3H3,(H,19,21);/q-1;/t14-,16-;/m1./s1
InChIKeyGVFOQFCKEAYFIA-VNYZMKMESA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium?
The IUPAC name of [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium (CID 59753083) is [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium.
What is the SMILES notation for [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium?
The canonical SMILES for [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium is CCCC(=O)O[C@H](c1cc[c-]cc1)[C@@H](CF)NC(=O)C(C)C.[Y].
What is the InChIKey of [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium?
The InChIKey is GVFOQFCKEAYFIA-VNYZMKMESA-N. The full InChI is InChI=1S/C17H23FNO3.Y/c1-4-8-15(20)22-16(13-9-6-5-7-10-13)14(11-18)19-17(21)12(2)3;/h6-7,9-10,12,14,16H,4,8,11H2,1-3H3,(H,19,21);/q-1;/t14-,16-;/m1./s1.
What are the key properties of [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium?
[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium has a molecular weight of 397.28 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] butanoate;yttrium is sourced from PubChem (CID 59753083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).