4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid

C15H18N4O4 — CID 122020465

IUPAC4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid
SMILESCc1noc(C(C)(C)NC(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H18N4O4/c1-9-17-13(23-19-9)15(2,3)18-14(22)16-8-10-4-6-11(7-5-10)12(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H2,16,18,22)
InChIKeyICNDIDYTOZNVAA-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.81
Rot. Bonds5

About 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid

4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid (PubChem CID 122020465) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid
PubChem CID122020465
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid
SMILESCc1noc(C(C)(C)NC(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H18N4O4/c1-9-17-13(23-19-9)15(2,3)18-14(22)16-8-10-4-6-11(7-5-10)12(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H2,16,18,22)
InChIKeyICNDIDYTOZNVAA-UHFFFAOYSA-N
XLogP1.81
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122004521
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid (CID 122020465) is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid is Cc1noc(C(C)(C)NC(=O)NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid?
The InChIKey is ICNDIDYTOZNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-9-17-13(23-19-9)15(2,3)18-14(22)16-8-10-4-6-11(7-5-10)12(20)21/h4-7H,8H2,1-3H3,(H,20,21)(H2,16,18,22).
What are the key properties of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid?
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-ylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).