1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C20H17F6NO4 — CID 11797746

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C20H17F6NO4/c21-19(22,23)17(20(24,25)26)31-16(28)15(11-13-7-3-1-4-8-13)27-18(29)30-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,27,29)/t15-/m0/s1
InChIKeyLQNXNWJXGYBZEY-HNNXBMFYSA-N
MW449.35 g/mol
LogP4.56
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11797746) has the molecular formula C20H17F6NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11797746
Molecular FormulaC20H17F6NO4
Molecular Weight449.35 g/mol
Exact Mass449.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C20H17F6NO4/c21-19(22,23)17(20(24,25)26)31-16(28)15(11-13-7-3-1-4-8-13)27-18(29)30-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,27,29)/t15-/m0/s1
InChIKeyLQNXNWJXGYBZEY-HNNXBMFYSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mdl 201053
CID 122019
Benzyloxycarbonyl-L-phenylalanine
CID 70878
Z-L-p-Fluoro-Phe-chloromethylketone
CID 7020265
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Z-FA-Fmk
CID 5311161
Cathepsin L Inhibitor I
CID 16760359
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 11797746) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OC(C(F)(F)F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LQNXNWJXGYBZEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F6NO4/c21-19(22,23)17(20(24,25)26)31-16(28)15(11-13-7-3-1-4-8-13)27-18(29)30-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,27,29)/t15-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 449.35 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11797746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).