3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid

C14H14N2O4 — CID 75513517

IUPAC3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cc(C(=O)Nc2ccc(CCC(=O)O)cc2)on1
InChIInChI=1S/C14H14N2O4/c1-9-8-12(20-16-9)14(19)15-11-5-2-10(3-6-11)4-7-13(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyNKJNYYGSVYNAIA-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.25
Rot. Bonds5

About 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid

3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid (PubChem CID 75513517) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
PubChem CID75513517
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cc(C(=O)Nc2ccc(CCC(=O)O)cc2)on1
InChIInChI=1S/C14H14N2O4/c1-9-8-12(20-16-9)14(19)15-11-5-2-10(3-6-11)4-7-13(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyNKJNYYGSVYNAIA-UHFFFAOYSA-N
XLogP2.25
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(aminomethyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 104954922
2-methyl-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120540971
N-(4-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911460
3-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107272302
3-methyl-N-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 106910483
3-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-5-carboxamide
CID 16880199
N-(4-carbamoylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 21432228
3-methyl-N-[4-(2-phenoxyethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 43911371
(E)-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 60749768
N-(4-butoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911364
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 54922392
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60804396

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid (CID 75513517) is 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid is Cc1cc(C(=O)Nc2ccc(CCC(=O)O)cc2)on1.
What is the InChIKey of 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is NKJNYYGSVYNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-8-12(20-16-9)14(19)15-11-5-2-10(3-6-11)4-7-13(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid?
3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 75513517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).