2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid

C18H31N3O7 — CID 172528167

IUPAC2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)CCC(C(=O)O)N1CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H31N3O7/c1-14(2)16(23)4-3-15(18(26)27)21-9-7-19(11-17(24)25)5-6-20(8-10-21)12-28-13-22/h13-15H,3-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUNZPSOWWVQBMNN-UHFFFAOYSA-N
MW401.46 g/mol
LogP-0.42
Rot. Bonds11

About 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid

2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid (PubChem CID 172528167) has the molecular formula C18H31N3O7 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
PubChem CID172528167
Molecular FormulaC18H31N3O7
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Name2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)CCC(C(=O)O)N1CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H31N3O7/c1-14(2)16(23)4-3-15(18(26)27)21-9-7-19(11-17(24)25)5-6-20(8-10-21)12-28-13-22/h13-15H,3-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUNZPSOWWVQBMNN-UHFFFAOYSA-N
XLogP-0.42
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 170193516
2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
CID 155716047
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4,7-bis(carboxymethyl)-10-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-5-methyl-4-oxohexyl)-1,4,7,10-tetrazacyclododec-1-yl]-6,6-dimethyl-5-oxoheptanoic acid;2-[4,7-bis(carboxymethyl)-10-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(1-carboxy-2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;2-[4,10-bis(carboxymethyl)-7-(3,3-dimethyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methylbutanoic acid;2-[4,7-bis(carboxymethyl)-10-(3-methyl-2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
CID 164989035
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 164739015
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid (CID 172528167) is 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid is CC(C)C(=O)CCC(C(=O)O)N1CCN(COC=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid?
The InChIKey is UNZPSOWWVQBMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7/c1-14(2)16(23)4-3-15(18(26)27)21-9-7-19(11-17(24)25)5-6-20(8-10-21)12-28-13-22/h13-15H,3-12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid?
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid has a molecular weight of 401.46 g/mol, XLogP of -0.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 172528167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).