4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid

C17H20N2O4 — CID 119165631

IUPAC4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCCC(CC)c1cc(C(=O)NCc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C17H20N2O4/c1-3-12(4-2)14-9-15(23-19-14)16(20)18-10-11-5-7-13(8-6-11)17(21)22/h5-9,12H,3-4,10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyZXTNTHWRGLXBOR-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.21
Rot. Bonds7

About 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid

4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid (PubChem CID 119165631) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid
PubChem CID119165631
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCCC(CC)c1cc(C(=O)NCc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C17H20N2O4/c1-3-12(4-2)14-9-15(23-19-14)16(20)18-10-11-5-7-13(8-6-11)17(21)22/h5-9,12H,3-4,10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyZXTNTHWRGLXBOR-UHFFFAOYSA-N
XLogP3.21
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119250422
4-[2-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 119168836
4-(aminomethyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 119335443
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94197268
N-[3-(methylamino)propyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 119429935
2-methyl-2-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 119199841
2-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119225874
N-[(1-hydroxycyclobutyl)methyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 111539650
4-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 43665789
N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111675929
N-(1-amino-2,3-dimethylbutan-2-yl)-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 119605837
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid (CID 119165631) is 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid is CCC(CC)c1cc(C(=O)NCc2ccc(C(=O)O)cc2)on1.
What is the InChIKey of 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid?
The InChIKey is ZXTNTHWRGLXBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-12(4-2)14-9-15(23-19-14)16(20)18-10-11-5-7-13(8-6-11)17(21)22/h5-9,12H,3-4,10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid?
4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 119165631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).