benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate

C20H27F3N2O5 — CID 11362479

IUPACbenzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate
SMILESCOC(=O)[C@H](C)NC(=O)C[C@H](N[C@H](C(=O)OCc1ccccc1)C(C)C)C(F)(F)F
InChIInChI=1S/C20H27F3N2O5/c1-12(2)17(19(28)30-11-14-8-6-5-7-9-14)25-15(20(21,22)23)10-16(26)24-13(3)18(27)29-4/h5-9,12-13,15,17,25H,10-11H2,1-4H3,(H,24,26)/t13-,15-,17-/m0/s1
InChIKeyUPUVZDIHWODPPT-QRTARXTBSA-N
MW432.44 g/mol
LogP2.34
Rot. Bonds10

About benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate

benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate (PubChem CID 11362479) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate
PubChem CID11362479
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Namebenzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate
SMILESCOC(=O)[C@H](C)NC(=O)C[C@H](N[C@H](C(=O)OCc1ccccc1)C(C)C)C(F)(F)F
InChIInChI=1S/C20H27F3N2O5/c1-12(2)17(19(28)30-11-14-8-6-5-7-9-14)25-15(20(21,22)23)10-16(26)24-13(3)18(27)29-4/h5-9,12-13,15,17,25H,10-11H2,1-4H3,(H,24,26)/t13-,15-,17-/m0/s1
InChIKeyUPUVZDIHWODPPT-QRTARXTBSA-N
XLogP2.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate (CID 11362479) is benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate is COC(=O)[C@H](C)NC(=O)C[C@H](N[C@H](C(=O)OCc1ccccc1)C(C)C)C(F)(F)F.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate?
The InChIKey is UPUVZDIHWODPPT-QRTARXTBSA-N. The full InChI is InChI=1S/C20H27F3N2O5/c1-12(2)17(19(28)30-11-14-8-6-5-7-9-14)25-15(20(21,22)23)10-16(26)24-13(3)18(27)29-4/h5-9,12-13,15,17,25H,10-11H2,1-4H3,(H,24,26)/t13-,15-,17-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate?
benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate has a molecular weight of 432.44 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoate is sourced from PubChem (CID 11362479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).