2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

C20H38N4O3 — CID 177124273

IUPAC2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESCC(C)C(=O)CN1CCCN2CCCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C20H38N4O3/c1-18(2)19(25)16-23-10-4-8-22-7-3-6-21(12-14-23)9-5-11-24(15-13-22)17-20(26)27/h18H,3-17H2,1-2H3,(H,26,27)
InChIKeyRTFROPUJVCZNEW-UHFFFAOYSA-N
MW382.55 g/mol
LogP0.70
Rot. Bonds5

About 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (PubChem CID 177124273) has the molecular formula C20H38N4O3 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
PubChem CID177124273
Molecular FormulaC20H38N4O3
Molecular Weight382.55 g/mol
Exact Mass382.29
IUPAC Name2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESCC(C)C(=O)CN1CCCN2CCCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C20H38N4O3/c1-18(2)19(25)16-23-10-4-8-22-7-3-6-21(12-14-23)9-5-11-24(15-13-22)17-20(26)27/h18H,3-17H2,1-2H3,(H,26,27)
InChIKeyRTFROPUJVCZNEW-UHFFFAOYSA-N
XLogP0.70
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid with MolForge

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Related Compounds

2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
3-methyl-1-piperidin-1-ylbutan-2-one
CID 160735866
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
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-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167028279
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
CID 129089329
2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
CID 67426913

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The IUPAC name of 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (CID 177124273) is 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The canonical SMILES for 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is CC(C)C(=O)CN1CCCN2CCCN(CCCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The InChIKey is RTFROPUJVCZNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3/c1-18(2)19(25)16-23-10-4-8-22-7-3-6-21(12-14-23)9-5-11-24(15-13-22)17-20(26)27/h18H,3-17H2,1-2H3,(H,26,27).
What are the key properties of 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid has a molecular weight of 382.55 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is sourced from PubChem (CID 177124273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).