3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid

C13H22N2O4 — CID 122010311

IUPAC3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid
SMILESCC1(CNC(=O)NCCC(=O)O)CCOC1C1CC1
InChIInChI=1S/C13H22N2O4/c1-13(5-7-19-11(13)9-2-3-9)8-15-12(18)14-6-4-10(16)17/h9,11H,2-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUFTJTCKRXFAFBQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.97
Rot. Bonds6

About 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid

3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 122010311) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID122010311
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid
SMILESCC1(CNC(=O)NCCC(=O)O)CCOC1C1CC1
InChIInChI=1S/C13H22N2O4/c1-13(5-7-19-11(13)9-2-3-9)8-15-12(18)14-6-4-10(16)17/h9,11H,2-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUFTJTCKRXFAFBQ-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid (CID 122010311) is 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid is CC1(CNC(=O)NCCC(=O)O)CCOC1C1CC1.
What is the InChIKey of 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is UFTJTCKRXFAFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(5-7-19-11(13)9-2-3-9)8-15-12(18)14-6-4-10(16)17/h9,11H,2-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid?
3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-3-methyloxolan-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122010311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).