5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid

C12H22N2O4 — CID 62299250

IUPAC5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid
SMILESCCCCN(CC(N)=O)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H22N2O4/c1-2-3-6-14(8-11(13)15)7-9-4-5-10(18-9)12(16)17/h9-10H,2-8H2,1H3,(H2,13,15)(H,16,17)
InChIKeyVNKKBSJCOKFQMC-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.21
Rot. Bonds8

About 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid

5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 62299250) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid
PubChem CID62299250
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid
SMILESCCCCN(CC(N)=O)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H22N2O4/c1-2-3-6-14(8-11(13)15)7-9-4-5-10(18-9)12(16)17/h9-10H,2-8H2,1H3,(H2,13,15)(H,16,17)
InChIKeyVNKKBSJCOKFQMC-UHFFFAOYSA-N
XLogP0.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-amino-2-oxoethyl)-methylamino]methyl]oxolane-2-carboxylic acid
CID 62298720
5-[[ethyl(2-hydroxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62300641
5-[[ethyl(2-methoxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298724
(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
CID 165455043
2-[(2-amino-2-oxoethyl)-[(5-methyloxolan-2-yl)methyl]amino]acetic acid
CID 107440730
2-[2-[(2-amino-2-oxoethyl)-butylamino]ethyl-[2-[(2-amino-2-oxoethyl)-propylamino]ethyl]amino]acetic acid
CID 153111880
5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62300646
5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298545
2-[butyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]acetamide
CID 47040095
2-[(2-amino-2-oxoethyl)-(dibutylcarbamoyl)amino]acetic acid
CID 107437530
(2R,5S)-5-[3-(diethylamino)propyl-ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102991739
5-(sulfanylmethyl)oxolane-2-carboxylic acid
CID 62298704

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid (CID 62299250) is 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid is CCCCN(CC(N)=O)CC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is VNKKBSJCOKFQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-3-6-14(8-11(13)15)7-9-4-5-10(18-9)12(16)17/h9-10H,2-8H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid?
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).