3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid

C16H18N2O5 — CID 122034541

IUPAC3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCOC(=O)c1cc(C(C)(C)NCc2cccc(C(=O)O)c2)no1
InChIInChI=1S/C16H18N2O5/c1-16(2,13-8-12(23-18-13)15(21)22-3)17-9-10-5-4-6-11(7-10)14(19)20/h4-8,17H,9H2,1-3H3,(H,19,20)
InChIKeyYJPZYZBPJDHYFC-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.18
Rot. Bonds6

About 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid

3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid (PubChem CID 122034541) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid
PubChem CID122034541
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCOC(=O)c1cc(C(C)(C)NCc2cccc(C(=O)O)c2)no1
InChIInChI=1S/C16H18N2O5/c1-16(2,13-8-12(23-18-13)15(21)22-3)17-9-10-5-4-6-11(7-10)14(19)20/h4-8,17H,9H2,1-3H3,(H,19,20)
InChIKeyYJPZYZBPJDHYFC-UHFFFAOYSA-N
XLogP2.18
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid with MolForge

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Related Compounds

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3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid (CID 122034541) is 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid is COC(=O)c1cc(C(C)(C)NCc2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid?
The InChIKey is YJPZYZBPJDHYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-16(2,13-8-12(23-18-13)15(21)22-3)17-9-10-5-4-6-11(7-10)14(19)20/h4-8,17H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid?
3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methoxycarbonyl-1,2-oxazol-3-yl)propan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122034541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).