2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid

C13H23NO4 — CID 81164500

IUPAC2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid
SMILESCCCOCCC(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C13H23NO4/c1-2-7-18-8-4-11(15)14-10-13(5-3-6-13)9-12(16)17/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyOQPWGDVUEWKXOH-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds9

About 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid

2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid (PubChem CID 81164500) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid
PubChem CID81164500
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid
SMILESCCCOCCC(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C13H23NO4/c1-2-7-18-8-4-11(15)14-10-13(5-3-6-13)9-12(16)17/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyOQPWGDVUEWKXOH-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
N-[(1-hydroxycyclohexyl)methyl]-3-propoxypropanamide
CID 65114001
2-[1-[(3-aminopropanoylamino)methyl]cyclobutyl]acetic acid
CID 81161274
2-[1-[[(4-amino-4-methylpentanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81161804
2-[1-[[(6-amino-4-ethylhexanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81162248
2-[[2-(3-propoxypropanoylamino)acetyl]amino]acetic acid
CID 62686785
2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737
N-ethyl-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 144855445
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 110292524
2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 90392290

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid (CID 81164500) is 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid is CCCOCCC(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid?
The InChIKey is OQPWGDVUEWKXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-7-18-8-4-11(15)14-10-13(5-3-6-13)9-12(16)17/h2-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid?
2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).