benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C23H33FN2O6 — CID 10766058

IUPACbenzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(COC1CCCCO1)C(=O)CF
InChIInChI=1S/C23H33FN2O6/c1-16(2)12-18(26-23(29)32-14-17-8-4-3-5-9-17)22(28)25-19(20(27)13-24)15-31-21-10-6-7-11-30-21/h3-5,8-9,16,18-19,21H,6-7,10-15H2,1-2H3,(H,25,28)(H,26,29)/t18-,19?,21?/m0/s1
InChIKeyPAGDBBWMIKTEQX-JSOIOWGOSA-N
MW452.52 g/mol
LogP2.89
Rot. Bonds12

About benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10766058) has the molecular formula C23H33FN2O6 and a molecular weight of 452.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10766058
Molecular FormulaC23H33FN2O6
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Namebenzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(COC1CCCCO1)C(=O)CF
InChIInChI=1S/C23H33FN2O6/c1-16(2)12-18(26-23(29)32-14-17-8-4-3-5-9-17)22(28)25-19(20(27)13-24)15-31-21-10-6-7-11-30-21/h3-5,8-9,16,18-19,21H,6-7,10-15H2,1-2H3,(H,25,28)(H,26,29)/t18-,19?,21?/m0/s1
InChIKeyPAGDBBWMIKTEQX-JSOIOWGOSA-N
XLogP2.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10766058) is benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(COC1CCCCO1)C(=O)CF.
What is the InChIKey of benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PAGDBBWMIKTEQX-JSOIOWGOSA-N. The full InChI is InChI=1S/C23H33FN2O6/c1-16(2)12-18(26-23(29)32-14-17-8-4-3-5-9-17)22(28)25-19(20(27)13-24)15-31-21-10-6-7-11-30-21/h3-5,8-9,16,18-19,21H,6-7,10-15H2,1-2H3,(H,25,28)(H,26,29)/t18-,19?,21?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4-fluoro-1-(oxan-2-yloxy)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10766058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).