3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid

C20H19FN2O5 — CID 45338507

IUPAC3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
SMILESCC1Oc2ccccc2N(CC(=O)NC(CC(=O)O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19FN2O5/c1-12-20(27)23(16-4-2-3-5-17(16)28-12)11-18(24)22-15(10-19(25)26)13-6-8-14(21)9-7-13/h2-9,12,15H,10-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyHIWJHEOONMTFMV-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.27
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid (PubChem CID 45338507) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
PubChem CID45338507
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Name3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
SMILESCC1Oc2ccccc2N(CC(=O)NC(CC(=O)O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19FN2O5/c1-12-20(27)23(16-4-2-3-5-17(16)28-12)11-18(24)22-15(10-19(25)26)13-6-8-14(21)9-7-13/h2-9,12,15H,10-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyHIWJHEOONMTFMV-UHFFFAOYSA-N
XLogP2.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 125153283
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24586565
N-(dicyclopropylmethyl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 30263890
N-(dicyclopropylmethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24620792
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132074
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686
N-[2-(diethylamino)-2-phenylethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18167207
(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581507

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid (CID 45338507) is 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid is CC1Oc2ccccc2N(CC(=O)NC(CC(=O)O)c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The InChIKey is HIWJHEOONMTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-12-20(27)23(16-4-2-3-5-17(16)28-12)11-18(24)22-15(10-19(25)26)13-6-8-14(21)9-7-13/h2-9,12,15H,10-11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid has a molecular weight of 386.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 45338507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).