2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C16H30N4O5 — CID 155097087

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O5/c1-16(2,3)17-13(21)10-18-4-6-19(11-14(22)23)8-9-20(7-5-18)12-15(24)25/h4-12H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)
InChIKeyVNZOYTBRZTVZJA-UHFFFAOYSA-N
MW358.44 g/mol
LogP-1.01
Rot. Bonds6

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 155097087) has the molecular formula C16H30N4O5 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID155097087
Molecular FormulaC16H30N4O5
Molecular Weight358.44 g/mol
Exact Mass358.22
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O5/c1-16(2,3)17-13(21)10-18-4-6-19(11-14(22)23)8-9-20(7-5-18)12-15(24)25/h4-12H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)
InChIKeyVNZOYTBRZTVZJA-UHFFFAOYSA-N
XLogP-1.01
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-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-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
N-tert-butyl-2-(4-oxopiperidin-1-yl)acetamide
CID 24704213
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166765892
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-tert-butylacetamide
CID 78808255
N-tert-butyl-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 121184695
2-(4-aminopiperidin-1-yl)-N-tert-butylacetamide;dihydrochloride
CID 56773517
2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126483408
N-(2-methylbutan-2-yl)-2-[4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 30989737
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
N-tert-butyl-2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 155476712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 155097087) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CC(C)(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is VNZOYTBRZTVZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5/c1-16(2,3)17-13(21)10-18-4-6-19(11-14(22)23)8-9-20(7-5-18)12-15(24)25/h4-12H2,1-3H3,(H,17,21)(H,22,23)(H,24,25).
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 155097087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).