11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid

C12H20N4O5 — CID 59917668

IUPAC11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
SMILESNC1CCC(=O)NCC(=O)NCCC(C(=O)O)NCC1=O
InChIInChI=1S/C12H20N4O5/c13-7-1-2-10(18)16-6-11(19)14-4-3-8(12(20)21)15-5-9(7)17/h7-8,15H,1-6,13H2,(H,14,19)(H,16,18)(H,20,21)
InChIKeyYSYNZSZPIBIPRD-UHFFFAOYSA-N
MW300.32 g/mol
LogP-2.66
Rot. Bonds1

About 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid

11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid (PubChem CID 59917668) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid.

Molecular Properties

Compound Name11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
PubChem CID59917668
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
SMILESNC1CCC(=O)NCC(=O)NCCC(C(=O)O)NCC1=O
InChIInChI=1S/C12H20N4O5/c13-7-1-2-10(18)16-6-11(19)14-4-3-8(12(20)21)15-5-9(7)17/h7-8,15H,1-6,13H2,(H,14,19)(H,16,18)(H,20,21)
InChIKeyYSYNZSZPIBIPRD-UHFFFAOYSA-N
XLogP-2.66
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid
CID 59917688
11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium
CID 59917667
3,7-dioxo-1,4-diazepane-5-carboxylic acid
CID 69050317
azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid
CID 69116899
5-aminoazepan-2-one;ethane
CID 142912069
5-hydroxyazepan-2-one
CID 14609266
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
8-amino-1,4-diazonane-2,5-dione
CID 20847830
12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium
CID 59917672
7-amino-2-(2-hydroxyacetyl)-1,4-diazonane-5,8-dione
CID 59148307
2-(7-oxoazepan-4-yl)propanoic acid
CID 23532204
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276

Frequently Asked Questions

What is the IUPAC name of 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid?
The IUPAC name of 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid (CID 59917668) is 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid.
What is the SMILES notation for 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid?
The canonical SMILES for 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid is NC1CCC(=O)NCC(=O)NCCC(C(=O)O)NCC1=O.
What is the InChIKey of 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid?
The InChIKey is YSYNZSZPIBIPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c13-7-1-2-10(18)16-6-11(19)14-4-3-8(12(20)21)15-5-9(7)17/h7-8,15H,1-6,13H2,(H,14,19)(H,16,18)(H,20,21).
What are the key properties of 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid?
11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of -2.66, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid is sourced from PubChem (CID 59917668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).