3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid

C11H18N2O4 — CID 88711636

IUPAC3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid
SMILESCCCCCNC1CN(C(C=O)C(=O)O)C1=O
InChIInChI=1S/C11H18N2O4/c1-2-3-4-5-12-8-6-13(10(8)15)9(7-14)11(16)17/h7-9,12H,2-6H2,1H3,(H,16,17)
InChIKeyGSFRDWJVFJOKSS-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.37
Rot. Bonds8

About 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid

3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid (PubChem CID 88711636) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid
PubChem CID88711636
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid
SMILESCCCCCNC1CN(C(C=O)C(=O)O)C1=O
InChIInChI=1S/C11H18N2O4/c1-2-3-4-5-12-8-6-13(10(8)15)9(7-14)11(16)17/h7-9,12H,2-6H2,1H3,(H,16,17)
InChIKeyGSFRDWJVFJOKSS-UHFFFAOYSA-N
XLogP-0.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-oxo-3-(pentylamino)azetidine-1-sulfonic acid
CID 70418000
1-octyl-3-(octylamino)pyrrolidine-2,5-dione
CID 512833
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
1-cyclopentyl-3-(pentylamino)pyrrolidine-2,5-dione
CID 43637430
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
6-(heptylamino)-2-methyl-3-nitrosohexanoic acid
CID 174260523
2-butyl-6-(pentylamino)hexanoic acid
CID 91087810
3-(pentylamino)pyrrolidin-2-one
CID 68641517
1-cyclopentyl-3-(octylamino)pyrrolidine-2,5-dione
CID 115567309
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
(3R)-1-(4-bromophenyl)-3-(dodecylamino)pyrrolidine-2,5-dione
CID 98066333
2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid (CID 88711636) is 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid is CCCCCNC1CN(C(C=O)C(=O)O)C1=O.
What is the InChIKey of 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid?
The InChIKey is GSFRDWJVFJOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-3-4-5-12-8-6-13(10(8)15)9(7-14)11(16)17/h7-9,12H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid?
3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-oxo-3-(pentylamino)azetidin-1-yl]propanoic acid is sourced from PubChem (CID 88711636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).