3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid

C21H35N3O5 — CID 175782023

IUPAC3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid
SMILESCCC(CC(=O)CCN1CC1)(CC1CN1CCC(=O)O)CC1CN1CCC(=O)O
InChIInChI=1S/C21H35N3O5/c1-2-21(13-18(25)3-6-22-9-10-22,11-16-14-23(16)7-4-19(26)27)12-17-15-24(17)8-5-20(28)29/h16-17H,2-15H2,1H3,(H,26,27)(H,28,29)
InChIKeyPCYQCSFWGGOSNK-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.15
Rot. Bonds16

About 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid

3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid (PubChem CID 175782023) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid
PubChem CID175782023
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid
SMILESCCC(CC(=O)CCN1CC1)(CC1CN1CCC(=O)O)CC1CN1CCC(=O)O
InChIInChI=1S/C21H35N3O5/c1-2-21(13-18(25)3-6-22-9-10-22,11-16-14-23(16)7-4-19(26)27)12-17-15-24(17)8-5-20(28)29/h16-17H,2-15H2,1H3,(H,26,27)(H,28,29)
InChIKeyPCYQCSFWGGOSNK-UHFFFAOYSA-N
XLogP1.15
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid (CID 175782023) is 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid is CCC(CC(=O)CCN1CC1)(CC1CN1CCC(=O)O)CC1CN1CCC(=O)O.
What is the InChIKey of 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid?
The InChIKey is PCYQCSFWGGOSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-2-21(13-18(25)3-6-22-9-10-22,11-16-14-23(16)7-4-19(26)27)12-17-15-24(17)8-5-20(28)29/h16-17H,2-15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid?
3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid has a molecular weight of 409.53 g/mol, XLogP of 1.15, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid is sourced from PubChem (CID 175782023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).