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

C10H15N3O4 — CID 106421030

IUPAC3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCc1ccno1
InChIInChI=1S/C10H15N3O4/c1-10(2,5-8(14)15)13-9(16)11-6-7-3-4-12-17-7/h3-4H,5-6H2,1-2H3,(H,14,15)(H2,11,13,16)
InChIKeyFVWKAGYIERTSES-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.73
Rot. Bonds5

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

3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 106421030) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID106421030
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCc1ccno1
InChIInChI=1S/C10H15N3O4/c1-10(2,5-8(14)15)13-9(16)11-6-7-3-4-12-17-7/h3-4H,5-6H2,1-2H3,(H,14,15)(H2,11,13,16)
InChIKeyFVWKAGYIERTSES-UHFFFAOYSA-N
XLogP0.73
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 106420969
1-tert-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415604
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
1-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415574
7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
CID 114186663
3-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 114186675
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
2-[[2-(1,2-oxazol-5-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106421005
4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106419406
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
2-(1,2-oxazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 106421246
(2R)-4-amino-2-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106421305

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid (CID 106421030) is 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)NCc1ccno1.
What is the InChIKey of 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is FVWKAGYIERTSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-10(2,5-8(14)15)13-9(16)11-6-7-3-4-12-17-7/h3-4H,5-6H2,1-2H3,(H,14,15)(H2,11,13,16).
What are the key properties of 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid?
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106421030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).