2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid

C16H29N3O5 — CID 156732078

IUPAC2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
SMILESCCC(=O)CN1CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C16H29N3O5/c1-4-14(20)11-17-5-7-18(12(2)15(21)22)9-10-19(8-6-17)13(3)16(23)24/h12-13H,4-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyAFZDYLKKLMXZLI-UHFFFAOYSA-N
MW343.42 g/mol
LogP-0.17
Rot. Bonds7

About 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid

2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid (PubChem CID 156732078) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
PubChem CID156732078
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
SMILESCCC(=O)CN1CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C16H29N3O5/c1-4-14(20)11-17-5-7-18(12(2)15(21)22)9-10-19(8-6-17)13(3)16(23)24/h12-13H,4-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyAFZDYLKKLMXZLI-UHFFFAOYSA-N
XLogP-0.17
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid?
The IUPAC name of 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid (CID 156732078) is 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid is CCC(=O)CN1CCN(C(C)C(=O)O)CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid?
The InChIKey is AFZDYLKKLMXZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-4-14(20)11-17-5-7-18(12(2)15(21)22)9-10-19(8-6-17)13(3)16(23)24/h12-13H,4-11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid?
2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid has a molecular weight of 343.42 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid is sourced from PubChem (CID 156732078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).