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

C13H20N2O4 — CID 119190582

IUPAC3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCc1nc(C)c(C(=O)N(CCC(=O)O)CC(C)C)o1
InChIInChI=1S/C13H20N2O4/c1-8(2)7-15(6-5-11(16)17)13(18)12-9(3)14-10(4)19-12/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyXNDLDQXGVUMPAS-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.86
Rot. Bonds6

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

3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190582) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID119190582
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCc1nc(C)c(C(=O)N(CCC(=O)O)CC(C)C)o1
InChIInChI=1S/C13H20N2O4/c1-8(2)7-15(6-5-11(16)17)13(18)12-9(3)14-10(4)19-12/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyXNDLDQXGVUMPAS-UHFFFAOYSA-N
XLogP1.86
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516514
N,N-diethyl-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 79026164
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-oxazole-5-carboxamide
CID 71968911
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 107491761
methyl 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 79026392
4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 81364652
3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 75418009
N-(2-chloropropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114296555
3-[2-methylpropyl-(5-methyl-4-sulfamoylfuran-2-carbonyl)amino]propanoic acid
CID 119190573
3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119190716
3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 120516410
3-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190566

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 119190582) is 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid is Cc1nc(C)c(C(=O)N(CCC(=O)O)CC(C)C)o1.
What is the InChIKey of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is XNDLDQXGVUMPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(2)7-15(6-5-11(16)17)13(18)12-9(3)14-10(4)19-12/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).