4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid

C11H18N2O4 — CID 122010999

IUPAC4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CCC=CO1
InChIInChI=1S/C11H18N2O4/c14-10(15)5-3-6-12-11(16)13-8-9-4-1-2-7-17-9/h2,7,9H,1,3-6,8H2,(H,14,15)(H2,12,13,16)
InChIKeyFJQMRZIIMBQPEP-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.84
Rot. Bonds6

About 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid

4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 122010999) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID122010999
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CCC=CO1
InChIInChI=1S/C11H18N2O4/c14-10(15)5-3-6-12-11(16)13-8-9-4-1-2-7-17-9/h2,7,9H,1,3-6,8H2,(H,14,15)(H2,12,13,16)
InChIKeyFJQMRZIIMBQPEP-UHFFFAOYSA-N
XLogP0.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.84
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-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid (CID 122010999) is 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCC1CCC=CO1.
What is the InChIKey of 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is FJQMRZIIMBQPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c14-10(15)5-3-6-12-11(16)13-8-9-4-1-2-7-17-9/h2,7,9H,1,3-6,8H2,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid?
4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyran-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122010999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).