4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid

C11H20N2O4 — CID 122002022

IUPAC4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC1(CNC(=O)NCCCC(=O)O)CCOC1
InChIInChI=1S/C11H20N2O4/c1-11(4-6-17-8-11)7-13-10(16)12-5-2-3-9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZCJFXNCUECOMRY-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.58
Rot. Bonds6

About 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid

4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 122002022) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID122002022
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC1(CNC(=O)NCCCC(=O)O)CCOC1
InChIInChI=1S/C11H20N2O4/c1-11(4-6-17-8-11)7-13-10(16)12-5-2-3-9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZCJFXNCUECOMRY-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid (CID 122002022) is 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid is CC1(CNC(=O)NCCCC(=O)O)CCOC1.
What is the InChIKey of 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is ZCJFXNCUECOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(4-6-17-8-11)7-13-10(16)12-5-2-3-9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid?
4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyloxolan-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122002022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).