2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid

C9H13N3O4 — CID 106420969

IUPAC2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESCC(C)(NC(=O)NCc1ccno1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-9(2,7(13)14)12-8(15)10-5-6-3-4-11-16-6/h3-4H,5H2,1-2H3,(H,13,14)(H2,10,12,15)
InChIKeyJJNHBDDHRVKLOE-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.34
Rot. Bonds4

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

2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid (PubChem CID 106420969) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
PubChem CID106420969
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESCC(C)(NC(=O)NCc1ccno1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-9(2,7(13)14)12-8(15)10-5-6-3-4-11-16-6/h3-4H,5H2,1-2H3,(H,13,14)(H2,10,12,15)
InChIKeyJJNHBDDHRVKLOE-UHFFFAOYSA-N
XLogP0.34
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415604
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
1-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415574
2-(ethylamino)-2-methyl-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 106417135
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303675
2-(tert-butylamino)-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 104600446
7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
CID 114186663
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079
4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106419406
2-[[2-(1,2-oxazol-5-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106421005

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid (CID 106420969) is 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid is CC(C)(NC(=O)NCc1ccno1)C(=O)O.
What is the InChIKey of 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is JJNHBDDHRVKLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2,7(13)14)12-8(15)10-5-6-3-4-11-16-6/h3-4H,5H2,1-2H3,(H,13,14)(H2,10,12,15).
What are the key properties of 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid?
2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106420969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).