5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

C8H12N4O4 — CID 103262446

IUPAC5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESNC(=O)NCCNCc1cc(C(=O)O)no1
InChIInChI=1S/C8H12N4O4/c9-8(15)11-2-1-10-4-5-3-6(7(13)14)12-16-5/h3,10H,1-2,4H2,(H,13,14)(H3,9,11,15)
InChIKeyLXTHCJVEHBZULQ-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.87
Rot. Bonds6

About 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103262446) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103262446
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESNC(=O)NCCNCc1cc(C(=O)O)no1
InChIInChI=1S/C8H12N4O4/c9-8(15)11-2-1-10-4-5-3-6(7(13)14)12-16-5/h3,10H,1-2,4H2,(H,13,14)(H3,9,11,15)
InChIKeyLXTHCJVEHBZULQ-UHFFFAOYSA-N
XLogP-0.87
TPSA130.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106238420
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103238431
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106036943
5-[(2-cyclohexyloxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103251678
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103243727
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264279
5-[(pyridazin-3-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106896708
5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257001

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 103262446) is 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is NC(=O)NCCNCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is LXTHCJVEHBZULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c9-8(15)11-2-1-10-4-5-3-6(7(13)14)12-16-5/h3,10H,1-2,4H2,(H,13,14)(H3,9,11,15).
What are the key properties of 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103262446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).