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

C22H21FN4O4 — CID 10180692

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2F)C(=O)O)cc1
InChIInChI=1S/C22H21FN4O4/c1-27(2)22(30)31-15-9-7-14(8-10-15)11-19(21(28)29)26-20-17(12-24-13-25-20)16-5-3-4-6-18(16)23/h3-10,12-13,19H,11H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
InChIKeyWKDMWBRWDOWWLG-IBGZPJMESA-N
MW424.43 g/mol
LogP3.45
Rot. Bonds7

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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10180692) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID10180692
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2F)C(=O)O)cc1
InChIInChI=1S/C22H21FN4O4/c1-27(2)22(30)31-15-9-7-14(8-10-15)11-19(21(28)29)26-20-17(12-24-13-25-20)16-5-3-4-6-18(16)23/h3-10,12-13,19H,11H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
InChIKeyWKDMWBRWDOWWLG-IBGZPJMESA-N
XLogP3.45
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid (CID 10180692) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2F)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is WKDMWBRWDOWWLG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-27(2)22(30)31-15-9-7-14(8-10-15)11-19(21(28)29)26-20-17(12-24-13-25-20)16-5-3-4-6-18(16)23/h3-10,12-13,19H,11H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 424.43 g/mol, XLogP of 3.45, 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-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10180692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).