3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid

C11H17N3O4 — CID 106421303

IUPAC3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)NCc1ccno1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)8(9(15)16)14-10(17)12-6-7-4-5-13-18-7/h4-5,8H,6H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyILCQPWJYZRCAEU-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.97
Rot. Bonds4

About 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid

3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 106421303) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID106421303
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)NCc1ccno1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)8(9(15)16)14-10(17)12-6-7-4-5-13-18-7/h4-5,8H,6H2,1-3H3,(H,15,16)(H2,12,14,17)
InChIKeyILCQPWJYZRCAEU-UHFFFAOYSA-N
XLogP0.97
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-oxazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 106421246
(2S)-3,3-dimethyl-2-(1,2-oxazole-5-carbonylamino)butanoic acid
CID 61143807
1-tert-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415604
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 106420969
2-(1,2-oxazol-5-ylmethylcarbamoylamino)-2-phenylacetic acid
CID 106420891
(2S)-2-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 106421211
(2R)-4-amino-2-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106421305
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
3-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 114186675
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid (CID 106421303) is 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid is CC(C)(C)C(NC(=O)NCc1ccno1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is ILCQPWJYZRCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)8(9(15)16)14-10(17)12-6-7-4-5-13-18-7/h4-5,8H,6H2,1-3H3,(H,15,16)(H2,12,14,17).
What are the key properties of 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).