3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid

C13H24N2O4 — CID 114131706

IUPAC3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCCC1CCOC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-9(2)11(12(16)17)15-13(18)14-6-4-10-5-7-19-8-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyMAXMOACHFFTZFO-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.21
Rot. Bonds7

About 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid

3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 114131706) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID114131706
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)NCCC1CCOC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-9(2)11(12(16)17)15-13(18)14-6-4-10-5-7-19-8-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyMAXMOACHFFTZFO-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid (CID 114131706) is 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid is CCC(C)C(NC(=O)NCCC1CCOC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is MAXMOACHFFTZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-9(2)11(12(16)17)15-13(18)14-6-4-10-5-7-19-8-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114131706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).