dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate

C17H28K2N2O7 — CID 101285091

IUPACdipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
SMILESC=CCCC(O)CN(CCN(C(C)C(=O)[O-])C(C)C(=O)O)C(C)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C17H30N2O7.2K/c1-5-6-7-14(20)10-18(11(2)15(21)22)8-9-19(12(3)16(23)24)13(4)17(25)26;;/h5,11-14,20H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,26);;/q;2*+1/p-2
InChIKeyGEKMJDYGOVUUEJ-UHFFFAOYSA-L
MW450.61 g/mol
LogP-8.32
Rot. Bonds14

About dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate

dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate (PubChem CID 101285091) has the molecular formula C17H28K2N2O7 and a molecular weight of 450.61 g/mol. Its IUPAC name is dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate.

Molecular Properties

Compound Namedipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
PubChem CID101285091
Molecular FormulaC17H28K2N2O7
Molecular Weight450.61 g/mol
Exact Mass450.12
IUPAC Namedipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
SMILESC=CCCC(O)CN(CCN(C(C)C(=O)[O-])C(C)C(=O)O)C(C)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C17H30N2O7.2K/c1-5-6-7-14(20)10-18(11(2)15(21)22)8-9-19(12(3)16(23)24)13(4)17(25)26;;/h5,11-14,20H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,26);;/q;2*+1/p-2
InChIKeyGEKMJDYGOVUUEJ-UHFFFAOYSA-L
XLogP-8.32
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 5-8.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285081
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate
CID 101285080
2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
CID 101283957
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate
CID 101284034
dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate
CID 101285108
trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate
CID 101285137
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
CID 101284083
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
The IUPAC name of dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate (CID 101285091) is dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate.
What is the SMILES notation for dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
The canonical SMILES for dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate is C=CCCC(O)CN(CCN(C(C)C(=O)[O-])C(C)C(=O)O)C(C)C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
The InChIKey is GEKMJDYGOVUUEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H30N2O7.2K/c1-5-6-7-14(20)10-18(11(2)15(21)22)8-9-19(12(3)16(23)24)13(4)17(25)26;;/h5,11-14,20H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,26);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate has a molecular weight of 450.61 g/mol, XLogP of -8.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate is sourced from PubChem (CID 101285091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).