3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid

C15H15FN2O4 — CID 97337342

IUPAC3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid
SMILESCc1noc(C)c1[C@H](C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H15FN2O4/c1-7(13-8(2)18-22-9(13)3)14(19)17-12-6-10(15(20)21)4-5-11(12)16/h4-7H,1-3H3,(H,17,19)(H,20,21)/t7-/m0/s1
InChIKeyFQLQLJQQXHUSQG-ZETCQYMHSA-N
MW306.29 g/mol
LogP2.87
Rot. Bonds4

About 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid

3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid (PubChem CID 97337342) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid
PubChem CID97337342
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid
SMILESCc1noc(C)c1[C@H](C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H15FN2O4/c1-7(13-8(2)18-22-9(13)3)14(19)17-12-6-10(15(20)21)4-5-11(12)16/h4-7H,1-3H3,(H,17,19)(H,20,21)/t7-/m0/s1
InChIKeyFQLQLJQQXHUSQG-ZETCQYMHSA-N
XLogP2.87
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(5-fluoro-2-piperidin-1-ylphenyl)propanamide
CID 95143206
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]propanamide
CID 95139458
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(ethylaminomethyl)phenyl]propanamide
CID 75469343
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-fluoro-3-methylbenzamide
CID 78961178
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 75469342
4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]benzoic acid
CID 79230846
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146088445
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid
CID 79241609
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid (CID 97337342) is 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid is Cc1noc(C)c1[C@H](C)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid?
The InChIKey is FQLQLJQQXHUSQG-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-7(13-8(2)18-22-9(13)3)14(19)17-12-6-10(15(20)21)4-5-11(12)16/h4-7H,1-3H3,(H,17,19)(H,20,21)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid?
3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid has a molecular weight of 306.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 97337342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).