3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid

C12H18N2O4 — CID 110836473

IUPAC3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid
SMILESCc1onc(C(=O)N(C)C(C)(C)CC(=O)O)c1C
InChIInChI=1S/C12H18N2O4/c1-7-8(2)18-13-10(7)11(17)14(5)12(3,4)6-9(15)16/h6H2,1-5H3,(H,15,16)
InChIKeyLMSVFRNPMSYYQN-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.62
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid

3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid (PubChem CID 110836473) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid
PubChem CID110836473
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid
SMILESCc1onc(C(=O)N(C)C(C)(C)CC(=O)O)c1C
InChIInChI=1S/C12H18N2O4/c1-7-8(2)18-13-10(7)11(17)14(5)12(3,4)6-9(15)16/h6H2,1-5H3,(H,15,16)
InChIKeyLMSVFRNPMSYYQN-UHFFFAOYSA-N
XLogP1.62
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110836863
3-methyl-3-[methyl-(4-methylpyridine-2-carbonyl)amino]butanoic acid
CID 110836401
N-tert-butyl-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110855367
4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 7018551
3-methyl-3-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 110835054
3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 110834679
3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 110836475
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836058
3-(4,5-dimethyl-1,2-oxazol-3-yl)propanoic acid
CID 4621886
3-[3-(dimethylamino)propanoyl-methylamino]-3-methylbutanoic acid
CID 110834659

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid (CID 110836473) is 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid is Cc1onc(C(=O)N(C)C(C)(C)CC(=O)O)c1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid?
The InChIKey is LMSVFRNPMSYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-8(2)18-13-10(7)11(17)14(5)12(3,4)6-9(15)16/h6H2,1-5H3,(H,15,16).
What are the key properties of 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid?
3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 110836473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).