4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid

C9H11N3O5 — CID 106419406

IUPAC4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1ccno1
InChIInChI=1S/C9H11N3O5/c13-7(1-2-8(14)15)12-9(16)10-5-6-3-4-11-17-6/h3-4H,1-2,5H2,(H,14,15)(H2,10,12,13,16)
InChIKeyCXHSWMPVZVIEII-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.13
Rot. Bonds5

About 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid

4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 106419406) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID106419406
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1ccno1
InChIInChI=1S/C9H11N3O5/c13-7(1-2-8(14)15)12-9(16)10-5-6-3-4-11-17-6/h3-4H,1-2,5H2,(H,14,15)(H2,10,12,13,16)
InChIKeyCXHSWMPVZVIEII-UHFFFAOYSA-N
XLogP-0.13
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid
CID 106414801
7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
CID 114186663
2-[[2-(1,2-oxazol-5-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106421005
2-(1,2-oxazol-5-ylmethylamino)acetic acid
CID 43466227
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 106420969
4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 43363851
1-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415574
3-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 114186675
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid (CID 106419406) is 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NCc1ccno1.
What is the InChIKey of 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is CXHSWMPVZVIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-7(1-2-8(14)15)12-9(16)10-5-6-3-4-11-17-6/h3-4H,1-2,5H2,(H,14,15)(H2,10,12,13,16).
What are the key properties of 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid?
4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 241.20 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 106419406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).