3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C18H14F5NO4 — CID 155695528

IUPAC3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H14F5NO4/c19-12-6-11(7-13(20)15(12)18(21,22)23)8-14(16(25)26)24-17(27)28-9-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,24,27)(H,25,26)
InChIKeyXSPTZUPRQAXHJS-UHFFFAOYSA-N
MW403.30 g/mol
LogP3.91
Rot. Bonds6

About 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 155695528) has the molecular formula C18H14F5NO4 and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID155695528
Molecular FormulaC18H14F5NO4
Molecular Weight403.30 g/mol
Exact Mass403.08
IUPAC Name3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H14F5NO4/c19-12-6-11(7-13(20)15(12)18(21,22)23)8-14(16(25)26)24-17(27)28-9-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,24,27)(H,25,26)
InChIKeyXSPTZUPRQAXHJS-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 155695245
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 155695528) is 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(F)c(C(F)(F)F)c(F)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XSPTZUPRQAXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO4/c19-12-6-11(7-13(20)15(12)18(21,22)23)8-14(16(25)26)24-17(27)28-9-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,24,27)(H,25,26).
What are the key properties of 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 403.30 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155695528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).