2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid

C17H31N3O4 — CID 67426913

IUPAC2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
SMILESO=C(O)CC1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C17H31N3O4/c21-16(22)13-15-3-1-5-19-10-9-18(8-4-15)6-2-7-20(12-11-19)14-17(23)24/h15H,1-14H2,(H,21,22)(H,23,24)
InChIKeyOMKPZYXTFDFXJM-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.66
Rot. Bonds4

About 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid

2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid (PubChem CID 67426913) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
PubChem CID67426913
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
SMILESO=C(O)CC1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C17H31N3O4/c21-16(22)13-15-3-1-5-19-10-9-18(8-4-15)6-2-7-20(12-11-19)14-17(23)24/h15H,1-14H2,(H,21,22)(H,23,24)
InChIKeyOMKPZYXTFDFXJM-UHFFFAOYSA-N
XLogP0.66
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid
CID 167250780
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62824701
2-(1-ethylazepan-4-yl)acetic acid
CID 65075692
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79608262
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 177124273
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 79608698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid (CID 67426913) is 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid is O=C(O)CC1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid?
The InChIKey is OMKPZYXTFDFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c21-16(22)13-15-3-1-5-19-10-9-18(8-4-15)6-2-7-20(12-11-19)14-17(23)24/h15H,1-14H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid?
2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid has a molecular weight of 341.45 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid is sourced from PubChem (CID 67426913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).