tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate

C17H27K3N2O7 — CID 101285149

IUPACtripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
SMILESCCC/C=C(\[O-])CN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C17H30N2O7.3K/c1-2-3-4-14(20)13-19(10-7-17(25)26)12-11-18(8-5-15(21)22)9-6-16(23)24;;;/h4,20H,2-3,5-13H2,1H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3/b14-4-;;;
InChIKeyOBXNNZVWKDTBBV-QTIFLEIGSA-K
MW488.70 g/mol
LogP-11.60
Rot. Bonds16

About tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate

tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate (PubChem CID 101285149) has the molecular formula C17H27K3N2O7 and a molecular weight of 488.70 g/mol. Its IUPAC name is tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate.

Molecular Properties

Compound Nametripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
PubChem CID101285149
Molecular FormulaC17H27K3N2O7
Molecular Weight488.70 g/mol
Exact Mass488.07
IUPAC Nametripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
SMILESCCC/C=C(\[O-])CN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C17H30N2O7.3K/c1-2-3-4-14(20)13-19(10-7-17(25)26)12-11-18(8-5-15(21)22)9-6-16(23)24;;;/h4,20H,2-3,5-13H2,1H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3/b14-4-;;;
InChIKeyOBXNNZVWKDTBBV-QTIFLEIGSA-K
XLogP-11.60
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 5-11.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
CID 101285148
sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate
CID 101284080
3-(dipropylamino)propanoate
CID 23175384
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
bis(3-(dipropylamino)propanoate);nickel(2+)
CID 88802202
potassium 3-(didecylamino)propanoate
CID 101313684
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
CID 21478019
sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
CID 91864467
bis(3-(dioctylamino)propanoate);nickel(2+)
CID 88802557
lithium 3-[di(tetracosyl)amino]propanoate
CID 101313807
sodium 3-[di(tridecyl)amino]propanoate
CID 101313710
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910

Frequently Asked Questions

What is the IUPAC name of tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
The IUPAC name of tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate (CID 101285149) is tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate.
What is the SMILES notation for tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
The canonical SMILES for tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate is CCC/C=C(\[O-])CN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
The InChIKey is OBXNNZVWKDTBBV-QTIFLEIGSA-K. The full InChI is InChI=1S/C17H30N2O7.3K/c1-2-3-4-14(20)13-19(10-7-17(25)26)12-11-18(8-5-15(21)22)9-6-16(23)24;;;/h4,20H,2-3,5-13H2,1H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3/b14-4-;;;.
What are the key properties of tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate has a molecular weight of 488.70 g/mol, XLogP of -11.60, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate is sourced from PubChem (CID 101285149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).