tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate

C25H33F3N2O3 — CID 101449724

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate
SMILESCC(C)[C@H](NC[C@@H](C(=O)N[C@@H](C)c1cccc2ccccc12)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33F3N2O3/c1-15(2)21(23(32)33-24(4,5)6)29-14-20(25(26,27)28)22(31)30-16(3)18-13-9-11-17-10-7-8-12-19(17)18/h7-13,15-16,20-21,29H,14H2,1-6H3,(H,30,31)/t16-,20-,21-/m0/s1
InChIKeyMIXKJCPAQAILAL-NDXORKPFSA-N
MW466.54 g/mol
LogP5.15
Rot. Bonds8

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate (PubChem CID 101449724) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate
PubChem CID101449724
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate
SMILESCC(C)[C@H](NC[C@@H](C(=O)N[C@@H](C)c1cccc2ccccc12)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33F3N2O3/c1-15(2)21(23(32)33-24(4,5)6)29-14-20(25(26,27)28)22(31)30-16(3)18-13-9-11-17-10-7-8-12-19(17)18/h7-13,15-16,20-21,29H,14H2,1-6H3,(H,30,31)/t16-,20-,21-/m0/s1
InChIKeyMIXKJCPAQAILAL-NDXORKPFSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
CID 101260190
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131735355
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate
CID 42611719
2-bromo-3-methyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 43346795
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
CID 10739656
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate (CID 101449724) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate is CC(C)[C@H](NC[C@@H](C(=O)N[C@@H](C)c1cccc2ccccc12)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate?
The InChIKey is MIXKJCPAQAILAL-NDXORKPFSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-15(2)21(23(32)33-24(4,5)6)29-14-20(25(26,27)28)22(31)30-16(3)18-13-9-11-17-10-7-8-12-19(17)18/h7-13,15-16,20-21,29H,14H2,1-6H3,(H,30,31)/t16-,20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate has a molecular weight of 466.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate is sourced from PubChem (CID 101449724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).