dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate

C20H40K2N2O7S — CID 175700171

IUPACdipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate
SMILESCCCCCCCCCCCCCCN[C@@H](CC(=O)[O-])C(=O)[O-].NCCS(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C18H35NO4.C2H7NO3S.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18(22)23)15-17(20)21;3-1-2-7(4,5)6;;/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23);1-3H2,(H,4,5,6);;/q;;2*+1/p-2/t16-;;;/m0.../s1
InChIKeyRXYOGXMUCFUQBB-OKUPDQQSSA-L
MW530.81 g/mol
LogP-5.62
Rot. Bonds19

About dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate

dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate (PubChem CID 175700171) has the molecular formula C20H40K2N2O7S and a molecular weight of 530.81 g/mol. Its IUPAC name is dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate.

Molecular Properties

Compound Namedipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate
PubChem CID175700171
Molecular FormulaC20H40K2N2O7S
Molecular Weight530.81 g/mol
Exact Mass530.18
IUPAC Namedipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate
SMILESCCCCCCCCCCCCCCN[C@@H](CC(=O)[O-])C(=O)[O-].NCCS(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C18H35NO4.C2H7NO3S.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18(22)23)15-17(20)21;3-1-2-7(4,5)6;;/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23);1-3H2,(H,4,5,6);;/q;;2*+1/p-2/t16-;;;/m0.../s1
InChIKeyRXYOGXMUCFUQBB-OKUPDQQSSA-L
XLogP-5.62
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.81
LogP ≤ 5-5.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-(dodecylamino)butanedioate
CID 101484002
potassium;2-aminoethanesulfonic acid;dodecanoate
CID 87320369
sodium (2S)-6-amino-2-(octadecylamino)hexanoate
CID 172749951
sodium (2S)-2-(undecylamino)pentanoate
CID 102270355
disodium;(2S)-2-(decylamino)pentanedioate
CID 141406009
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)
CID 88703021
disodium;N'-pentylethane-1,2-diamine;propanoate
CID 174680589
3-(octylamino)butane-1-sulfonic acid
CID 146216450
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
6-amino-2-(hexylamino)hexanoic acid
CID 87424914

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate?
The IUPAC name of dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate (CID 175700171) is dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate.
What is the SMILES notation for dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate?
The canonical SMILES for dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate is CCCCCCCCCCCCCCN[C@@H](CC(=O)[O-])C(=O)[O-].NCCS(=O)(=O)O.[K+].[K+].
What is the InChIKey of dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate?
The InChIKey is RXYOGXMUCFUQBB-OKUPDQQSSA-L. The full InChI is InChI=1S/C18H35NO4.C2H7NO3S.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18(22)23)15-17(20)21;3-1-2-7(4,5)6;;/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23);1-3H2,(H,4,5,6);;/q;;2*+1/p-2/t16-;;;/m0.../s1.
What are the key properties of dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate?
dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate has a molecular weight of 530.81 g/mol, XLogP of -5.62, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate is sourced from PubChem (CID 175700171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).