(2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid

C18H21FN2O4 — CID 119361228

IUPAC(2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)O
InChIInChI=1S/C18H21FN2O4/c1-11(2)9-14(18(23)24)21-16(22)7-8-17-20-10-15(25-17)12-5-3-4-6-13(12)19/h3-6,10-11,14H,7-9H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyXZBOGKHZZUKNFL-AWEZNQCLSA-N
MW348.37 g/mol
LogP3.03
Rot. Bonds8

About (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid

(2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 119361228) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID119361228
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name(2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)O
InChIInChI=1S/C18H21FN2O4/c1-11(2)9-14(18(23)24)21-16(22)7-8-17-20-10-15(25-17)12-5-3-4-6-13(12)19/h3-6,10-11,14H,7-9H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyXZBOGKHZZUKNFL-AWEZNQCLSA-N
XLogP3.03
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86890994
(2R)-4-methyl-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]pentanoic acid
CID 119364024
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 22830619
2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-3-methylpentanamide
CID 86915668
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 41433415
N-[1-(3,4-diethoxyphenyl)ethyl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 43067897
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N',N'-diphenylpropanehydrazide
CID 16590817
N-cyclopropyl-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 18136486
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480516
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(1-methylpyrazol-3-yl)propanamide
CID 18152741
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 46570487
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-hydroxy-4-methylphenyl)propanamide
CID 18138235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid (CID 119361228) is (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is XZBOGKHZZUKNFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-11(2)9-14(18(23)24)21-16(22)7-8-17-20-10-15(25-17)12-5-3-4-6-13(12)19/h3-6,10-11,14H,7-9H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 348.37 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119361228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).