4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid

C13H20N4O4 — CID 115293095

IUPAC4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
SMILESCn1ccnc1CCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H20N4O4/c1-17-7-6-14-10(17)2-5-15-12(20)16-13(11(18)19)3-8-21-9-4-13/h6-7H,2-5,8-9H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyUDISWFGVOXYFDC-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.10
Rot. Bonds5

About 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid

4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293095) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
PubChem CID115293095
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
SMILESCn1ccnc1CCNC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H20N4O4/c1-17-7-6-14-10(17)2-5-15-12(20)16-13(11(18)19)3-8-21-9-4-13/h6-7H,2-5,8-9H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyUDISWFGVOXYFDC-UHFFFAOYSA-N
XLogP-0.10
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892261
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 113280694
1-[2-(1-methylimidazol-2-yl)ethylamino]cyclopropane-1-carboxylic acid
CID 114528769
1-[2-(1-methylimidazol-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 114528794
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
1-amino-N-[2-(1-methylimidazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 81171638
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
4-[2-(1-methylimidazol-2-yl)ethyl]oxan-4-ol
CID 114529027
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
4-[2-(cyclopenten-1-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 106178328
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]oxane-4-carboxylic acid
CID 115293169

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid (CID 115293095) is 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid is Cn1ccnc1CCNC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid?
The InChIKey is UDISWFGVOXYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-17-7-6-14-10(17)2-5-15-12(20)16-13(11(18)19)3-8-21-9-4-13/h6-7H,2-5,8-9H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid?
4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).