tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate

C23H26F2N2O4 — CID 46883745

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
SMILESC[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H26F2N2O4/c1-14(26-19(28)13-15-10-11-17(24)18(25)12-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-12,14,20H,13H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1
InChIKeyXIRTZNQDBRXUOJ-XOBRGWDASA-N
MW432.47 g/mol
LogP3.21
Rot. Bonds7

About tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate (PubChem CID 46883745) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
PubChem CID46883745
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
SMILESC[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H26F2N2O4/c1-14(26-19(28)13-15-10-11-17(24)18(25)12-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-12,14,20H,13H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1
InChIKeyXIRTZNQDBRXUOJ-XOBRGWDASA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate (CID 46883745) is tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate is C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
The InChIKey is XIRTZNQDBRXUOJ-XOBRGWDASA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-14(26-19(28)13-15-10-11-17(24)18(25)12-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-12,14,20H,13H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate has a molecular weight of 432.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 46883745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).