3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid

C24H41N3O6 — CID 130364438

IUPAC3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid
SMILESCCC(COC(=O)CCN1CC1C)(CC1(C)CN1CCC(=O)O)CC1(C)CN1CCC(=O)O
InChIInChI=1S/C24H41N3O6/c1-5-24(13-22(3)15-26(22)10-6-19(28)29,14-23(4)16-27(23)11-7-20(30)31)17-33-21(32)8-9-25-12-18(25)2/h18H,5-17H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyYWEAJDWSIWKIJK-UHFFFAOYSA-N
MW467.61 g/mol
LogP1.90
Rot. Bonds16

About 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid

3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid (PubChem CID 130364438) has the molecular formula C24H41N3O6 and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid
PubChem CID130364438
Molecular FormulaC24H41N3O6
Molecular Weight467.61 g/mol
Exact Mass467.30
IUPAC Name3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid
SMILESCCC(COC(=O)CCN1CC1C)(CC1(C)CN1CCC(=O)O)CC1(C)CN1CCC(=O)O
InChIInChI=1S/C24H41N3O6/c1-5-24(13-22(3)15-26(22)10-6-19(28)29,14-23(4)16-27(23)11-7-20(30)31)17-33-21(32)8-9-25-12-18(25)2/h18H,5-17H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyYWEAJDWSIWKIJK-UHFFFAOYSA-N
XLogP1.90
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid (CID 130364438) is 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid is CCC(COC(=O)CCN1CC1C)(CC1(C)CN1CCC(=O)O)CC1(C)CN1CCC(=O)O.
What is the InChIKey of 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid?
The InChIKey is YWEAJDWSIWKIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O6/c1-5-24(13-22(3)15-26(22)10-6-19(28)29,14-23(4)16-27(23)11-7-20(30)31)17-33-21(32)8-9-25-12-18(25)2/h18H,5-17H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid?
3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid has a molecular weight of 467.61 g/mol, XLogP of 1.90, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[1-(2-carboxyethyl)-2-methylaziridin-2-yl]methyl]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl]-2-methylaziridin-1-yl]propanoic acid is sourced from PubChem (CID 130364438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).