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

C9H13N3O5 — CID 106238420

IUPAC5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESNC(=O)COCCNCc1cc(C(=O)O)no1
InChIInChI=1S/C9H13N3O5/c10-8(13)5-16-2-1-11-4-6-3-7(9(14)15)12-17-6/h3,11H,1-2,4-5H2,(H2,10,13)(H,14,15)
InChIKeyGTRDQDGTMBLZFS-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.04
Rot. Bonds8

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

5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 106238420) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID106238420
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESNC(=O)COCCNCc1cc(C(=O)O)no1
InChIInChI=1S/C9H13N3O5/c10-8(13)5-16-2-1-11-4-6-3-7(9(14)15)12-17-6/h3,11H,1-2,4-5H2,(H2,10,13)(H,14,15)
InChIKeyGTRDQDGTMBLZFS-UHFFFAOYSA-N
XLogP-1.04
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
5-[(2-cyclohexyloxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103251678
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]furan-3-carboxylic acid
CID 106238447
5-(propoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 61397567
5-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103261415
2-[2-[(3,5-dichlorophenyl)methylamino]ethoxy]acetamide
CID 114162125
2-[2-(pyrimidin-5-ylmethylamino)ethoxy]acetamide
CID 106235813
2-[2-[(5-cyanofuran-2-yl)methylamino]ethoxy]acetamide
CID 106235935
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 106238420) is 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is NC(=O)COCCNCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is GTRDQDGTMBLZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c10-8(13)5-16-2-1-11-4-6-3-7(9(14)15)12-17-6/h3,11H,1-2,4-5H2,(H2,10,13)(H,14,15).
What are the key properties of 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of -1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106238420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).