2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid

C19H38N4O3 — CID 121480428

IUPAC2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
SMILESCN1CCN(C)CCN(CCCN(CC(=O)O)CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H38N4O3/c1-19(2,3)17(24)15-23(16-18(25)26)8-6-7-22-13-11-20(4)9-10-21(5)12-14-22/h6-16H2,1-5H3,(H,25,26)
InChIKeyGNRXHRYUAHRNEO-UHFFFAOYSA-N
MW370.54 g/mol
LogP0.56
Rot. Bonds8

About 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid

2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid (PubChem CID 121480428) has the molecular formula C19H38N4O3 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
PubChem CID121480428
Molecular FormulaC19H38N4O3
Molecular Weight370.54 g/mol
Exact Mass370.29
IUPAC Name2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
SMILESCN1CCN(C)CCN(CCCN(CC(=O)O)CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H38N4O3/c1-19(2,3)17(24)15-23(16-18(25)26)8-6-7-22-13-11-20(4)9-10-21(5)12-14-22/h6-16H2,1-5H3,(H,25,26)
InChIKeyGNRXHRYUAHRNEO-UHFFFAOYSA-N
XLogP0.56
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid with MolForge

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Related Compounds

2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
CID 122492628
2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
CID 178078829
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
tris(carbon dioxide);2-[carboxymethyl-[[(dimethylamino)methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl]amino]acetic acid;2-[4-(3,3-dimethyl-2-oxobutyl)-10-ethyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane
CID 158216559
2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid
CID 89143910
2-[2-[carboxymethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 147199567
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
2,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 60707604
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
N,N-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 13330581
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid?
The IUPAC name of 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid (CID 121480428) is 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid?
The canonical SMILES for 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid is CN1CCN(C)CCN(CCCN(CC(=O)O)CC(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid?
The InChIKey is GNRXHRYUAHRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3/c1-19(2,3)17(24)15-23(16-18(25)26)8-6-7-22-13-11-20(4)9-10-21(5)12-14-22/h6-16H2,1-5H3,(H,25,26).
What are the key properties of 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid?
2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid has a molecular weight of 370.54 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid is sourced from PubChem (CID 121480428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).