(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid

C23H21F3N4O4 — CID 10162478

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C23H21F3N4O4/c1-30(2)22(33)34-15-9-7-14(8-10-15)11-19(21(31)32)29-20-17(12-27-13-28-20)16-5-3-4-6-18(16)23(24,25)26/h3-10,12-13,19H,11H2,1-2H3,(H,31,32)(H,27,28,29)/t19-/m0/s1
InChIKeyBQSRERXVYLPKDS-IBGZPJMESA-N
MW474.44 g/mol
LogP4.33
Rot. Bonds7

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10162478) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID10162478
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C23H21F3N4O4/c1-30(2)22(33)34-15-9-7-14(8-10-15)11-19(21(31)32)29-20-17(12-27-13-28-20)16-5-3-4-6-18(16)23(24,25)26/h3-10,12-13,19H,11H2,1-2H3,(H,31,32)(H,27,28,29)/t19-/m0/s1
InChIKeyBQSRERXVYLPKDS-IBGZPJMESA-N
XLogP4.33
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid (CID 10162478) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is BQSRERXVYLPKDS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-30(2)22(33)34-15-9-7-14(8-10-15)11-19(21(31)32)29-20-17(12-27-13-28-20)16-5-3-4-6-18(16)23(24,25)26/h3-10,12-13,19H,11H2,1-2H3,(H,31,32)(H,27,28,29)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 474.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10162478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).