2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid

C11H17N3O4 — CID 113416559

IUPAC2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCc1cc(CNC(=O)NC(C)C(C)C(=O)O)no1
InChIInChI=1S/C11H17N3O4/c1-6-4-9(14-18-6)5-12-11(17)13-8(3)7(2)10(15)16/h4,7-8H,5H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyJITSSAGVKYKVCK-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.89
Rot. Bonds5

About 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid

2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 113416559) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID113416559
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCc1cc(CNC(=O)NC(C)C(C)C(=O)O)no1
InChIInChI=1S/C11H17N3O4/c1-6-4-9(14-18-6)5-12-11(17)13-8(3)7(2)10(15)16/h4,7-8H,5H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyJITSSAGVKYKVCK-UHFFFAOYSA-N
XLogP0.89
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylurea
CID 110747518
(2R)-4-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid
CID 107827226
4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82012849
2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128695
(Z)-2,3-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 55168124
1-[[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436856
2-[(5-methyl-1,2-oxazol-3-yl)methylamino]butanoic acid
CID 64669367
1-[(1R)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 96520156
1-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 97251637
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 111455140
3,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 47728425
4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide
CID 63122936

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid (CID 113416559) is 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid is Cc1cc(CNC(=O)NC(C)C(C)C(=O)O)no1.
What is the InChIKey of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is JITSSAGVKYKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6-4-9(14-18-6)5-12-11(17)13-8(3)7(2)10(15)16/h4,7-8H,5H2,1-3H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid?
2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 113416559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).