dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate

C17H28Li2N2O7 — CID 101285108

IUPACdilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate
SMILESCCCC/C([O-])=C/N(CCN(C(C)C(=O)O)C(C)C(=O)O)C(C)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C17H30N2O7.2Li/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;;/h10-13,20H,5-9H2,1-4H3,(H,21,22)(H,23,24)(H,25,26);;/q;2*+1/p-2/b14-10-;;
InChIKeyCCWLDRARASLTLX-UFMFWQRBSA-L
MW386.30 g/mol
LogP-6.93
Rot. Bonds13

About dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate

dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate (PubChem CID 101285108) has the molecular formula C17H28Li2N2O7 and a molecular weight of 386.30 g/mol. Its IUPAC name is dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate.

Molecular Properties

Compound Namedilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate
PubChem CID101285108
Molecular FormulaC17H28Li2N2O7
Molecular Weight386.30 g/mol
Exact Mass386.22
IUPAC Namedilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate
SMILESCCCC/C([O-])=C/N(CCN(C(C)C(=O)O)C(C)C(=O)O)C(C)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C17H30N2O7.2Li/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;;/h10-13,20H,5-9H2,1-4H3,(H,21,22)(H,23,24)(H,25,26);;/q;2*+1/p-2/b14-10-;;
InChIKeyCCWLDRARASLTLX-UFMFWQRBSA-L
XLogP-6.93
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 5-6.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[propan-2-yl(propyl)amino]propanoic acid
CID 151330879
2-[1-carboxyethyl-[2-[dodecanoyl(2-hydroxyethyl)amino]ethyl]amino]propanoic acid
CID 19746994
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid
CID 87723420
sodium 2-(dioctadecylamino)propanoate
CID 101313754
sodium 2-(didecylamino)propanoate
CID 101313681
sodium 2-[di(icosyl)amino]propanoate
CID 101313774
calcium bis(2-(didecylamino)propanoate)
CID 101313682
sodium 2-[di(undecyl)amino]propanoate
CID 101313689
sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate
CID 101283988
2-[di(undecyl)amino]propanoic acid
CID 101313686
(2S)-2-(didecylamino)propanoic acid
CID 54553800

Frequently Asked Questions

What is the IUPAC name of dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate?
The IUPAC name of dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate (CID 101285108) is dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate.
What is the SMILES notation for dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate?
The canonical SMILES for dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate is CCCC/C([O-])=C/N(CCN(C(C)C(=O)O)C(C)C(=O)O)C(C)C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate?
The InChIKey is CCWLDRARASLTLX-UFMFWQRBSA-L. The full InChI is InChI=1S/C17H30N2O7.2Li/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;;/h10-13,20H,5-9H2,1-4H3,(H,21,22)(H,23,24)(H,25,26);;/q;2*+1/p-2/b14-10-;;.
What are the key properties of dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate?
dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate has a molecular weight of 386.30 g/mol, XLogP of -6.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-[2-[bis(1-carboxyethyl)amino]ethyl-[(Z)-2-oxidohex-1-enyl]amino]propanoate is sourced from PubChem (CID 101285108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).