2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid

C12H18N2O4 — CID 81170966

IUPAC2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1ccon1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(2)12(3,11(16)17)6-10(15)13-7-9-4-5-18-14-9/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyVMIOSZCNTKRCGE-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.43
Rot. Bonds6

About 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 81170966) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID81170966
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1ccon1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(2)12(3,11(16)17)6-10(15)13-7-9-4-5-18-14-9/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyVMIOSZCNTKRCGE-UHFFFAOYSA-N
XLogP1.43
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-oxo-2-propan-2-yl-4-(pyridin-2-ylmethylamino)butanoic acid
CID 43529648
2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid
CID 82820653
2-(methylamino)-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 81171210
N-(1,2-oxazol-3-ylmethyl)-4-oxopentanamide
CID 79493303
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54896845
2-methyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylbutanoic acid
CID 106379532
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
4-(methylamino)-N-(1,2-oxazol-3-ylmethyl)butanamide
CID 81170882
3-(ethylamino)-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 81170893
3-amino-2-methoxy-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 106113222
2-chloro-N-(1,2-oxazol-3-ylmethylcarbamoyl)propanamide
CID 81177144
2-amino-2-methyl-N-(1,2-oxazol-3-ylmethyl)pentanamide
CID 81171219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid (CID 81170966) is 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCc1ccon1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is VMIOSZCNTKRCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)12(3,11(16)17)6-10(15)13-7-9-4-5-18-14-9/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 81170966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).