tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate

C20H29F3N2O4 — CID 20639957

IUPACtert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29F3N2O4/c1-12(2)15(13-9-7-6-8-10-13)25-17(27)16(26)14(11-20(21,22)23)24-18(28)29-19(3,4)5/h6-10,12,14-16,26H,11H2,1-5H3,(H,24,28)(H,25,27)/t14?,15-,16?/m0/s1
InChIKeyDBOFKNGVEPNLJD-PCKAHOCUSA-N
MW418.46 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate (PubChem CID 20639957) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate
PubChem CID20639957
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29F3N2O4/c1-12(2)15(13-9-7-6-8-10-13)25-17(27)16(26)14(11-20(21,22)23)24-18(28)29-19(3,4)5/h6-10,12,14-16,26H,11H2,1-5H3,(H,24,28)(H,25,27)/t14?,15-,16?/m0/s1
InChIKeyDBOFKNGVEPNLJD-PCKAHOCUSA-N
XLogP3.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate (CID 20639957) is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate is CC(C)[C@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate?
The InChIKey is DBOFKNGVEPNLJD-PCKAHOCUSA-N. The full InChI is InChI=1S/C20H29F3N2O4/c1-12(2)15(13-9-7-6-8-10-13)25-17(27)16(26)14(11-20(21,22)23)24-18(28)29-19(3,4)5/h6-10,12,14-16,26H,11H2,1-5H3,(H,24,28)(H,25,27)/t14?,15-,16?/m0/s1.
What are the key properties of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate has a molecular weight of 418.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-[[(1S)-2-methyl-1-phenylpropyl]amino]-5-oxopentan-3-yl]carbamate is sourced from PubChem (CID 20639957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).