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

C19H27FNO3Y- — CID 59753085

IUPAC[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium
SMILESCCCCCC(=O)O[C@H](c1cc[c-]cc1)[C@@H](CF)NC(=O)C(C)C.[Y]
InChIInChI=1S/C19H27FNO3.Y/c1-4-5-7-12-17(22)24-18(15-10-8-6-9-11-15)16(13-20)21-19(23)14(2)3;/h8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,23);/q-1;/t16-,18-;/m1./s1
InChIKeyXQPWPTBHKBUNRW-PHJLCXHGSA-N
MW425.33 g/mol
LogP3.76
Rot. Bonds10

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

[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium (PubChem CID 59753085) has the molecular formula C19H27FNO3Y- and a molecular weight of 425.33 g/mol. Its IUPAC name is [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium.

Molecular Properties

Compound Name[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium
PubChem CID59753085
Molecular FormulaC19H27FNO3Y-
Molecular Weight425.33 g/mol
Exact Mass425.10
IUPAC Name[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium
SMILESCCCCCC(=O)O[C@H](c1cc[c-]cc1)[C@@H](CF)NC(=O)C(C)C.[Y]
InChIInChI=1S/C19H27FNO3.Y/c1-4-5-7-12-17(22)24-18(15-10-8-6-9-11-15)16(13-20)21-19(23)14(2)3;/h8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,23);/q-1;/t16-,18-;/m1./s1
InChIKeyXQPWPTBHKBUNRW-PHJLCXHGSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] hexanoate;yttrium?
The IUPAC name of [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium (CID 59753085) is [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium.
What is the SMILES notation for [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium?
The canonical SMILES for [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium is CCCCCC(=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] hexanoate;yttrium?
The InChIKey is XQPWPTBHKBUNRW-PHJLCXHGSA-N. The full InChI is InChI=1S/C19H27FNO3.Y/c1-4-5-7-12-17(22)24-18(15-10-8-6-9-11-15)16(13-20)21-19(23)14(2)3;/h8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,23);/q-1;/t16-,18-;/m1./s1.
What are the key properties of [(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium?
[(1R,2S)-3-fluoro-2-(2-methylpropanoylamino)-1-phenylpropyl] hexanoate;yttrium has a molecular weight of 425.33 g/mol, XLogP of 3.76, 10 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] hexanoate;yttrium is sourced from PubChem (CID 59753085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).