3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid

C13H20N2O4 — CID 110836550

IUPAC3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)N(C)C(C)CC(=O)O)noc1C(C)C
InChIInChI=1S/C13H20N2O4/c1-7(2)12-9(4)11(14-19-12)13(18)15(5)8(3)6-10(16)17/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyNWRSDLYFGYGSKX-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.04
Rot. Bonds5

About 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid

3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid (PubChem CID 110836550) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
PubChem CID110836550
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)N(C)C(C)CC(=O)O)noc1C(C)C
InChIInChI=1S/C13H20N2O4/c1-7(2)12-9(4)11(14-19-12)13(18)15(5)8(3)6-10(16)17/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyNWRSDLYFGYGSKX-UHFFFAOYSA-N
XLogP2.04
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]-2-methylpiperidine
CID 12004941
N-cyclohexyl-5-isopropyl-N-methyl-4-nitroisoxazole-3-carboxamide
CID 16187485
3-(3,4-dimethyl-7-oxoisoxazolo[3,4-d]pyridazin-6(7H)-yl)propanoic acid
CID 10681338
4-(3,4-Dimethyl-7-oxo-7H-isoxazolo[3,4-d]pyridazin-6-yl)-butyric acid
CID 10682160
N-[2-(dimethylamino)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 46280222
2-(3,5-Diethyl-1,2-oxazol-4-yl)-1-(3-piperidin-1-ylpiperidin-1-yl)ethanone
CID 71856772
1-[4-(Cyclopentanecarbonyl)piperazin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 71972636
N,N-dimethyl-5-[4-(1-piperidinyl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72917960
N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 97404558
N-butyl-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 20923848
N,N-Bis(2-methylpropyl)-4H,5H,6H,7H,8H-cyclohepta[D][1,2]oxazole-3-carboxamide
CID 20923849
N,N-diethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 20923858

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid (CID 110836550) is 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid is Cc1c(C(=O)N(C)C(C)CC(=O)O)noc1C(C)C.
What is the InChIKey of 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
The InChIKey is NWRSDLYFGYGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7(2)12-9(4)11(14-19-12)13(18)15(5)8(3)6-10(16)17/h7-8H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid?
3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methyl-5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110836550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).