tris((2S)-2-aminopentanedioate);bis(cerium(3+))

C15H21Ce2N3O12 — CID 160944724

IUPACtris((2S)-2-aminopentanedioate);bis(cerium(3+))
SMILESN[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ce+3].[Ce+3]
InChIInChI=1S/3C5H9NO4.2Ce/c3*6-3(5(9)10)1-2-4(7)8;;/h3*3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;;2*+3/p-6/t3*3-;;/m000../s1
InChIKeySUYRWDYWJOGXCR-PREAGGAWSA-H
MW715.57 g/mol
LogP-10.22
Rot. Bonds12

About tris((2S)-2-aminopentanedioate);bis(cerium(3+))

tris((2S)-2-aminopentanedioate);bis(cerium(3+)) (PubChem CID 160944724) has the molecular formula C15H21Ce2N3O12 and a molecular weight of 715.57 g/mol. Its IUPAC name is tris((2S)-2-aminopentanedioate);bis(cerium(3+)).

Molecular Properties

Compound Nametris((2S)-2-aminopentanedioate);bis(cerium(3+))
PubChem CID160944724
Molecular FormulaC15H21Ce2N3O12
Molecular Weight715.57 g/mol
Exact Mass714.92
IUPAC Nametris((2S)-2-aminopentanedioate);bis(cerium(3+))
SMILESN[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ce+3].[Ce+3]
InChIInChI=1S/3C5H9NO4.2Ce/c3*6-3(5(9)10)1-2-4(7)8;;/h3*3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;;2*+3/p-6/t3*3-;;/m000../s1
InChIKeySUYRWDYWJOGXCR-PREAGGAWSA-H
XLogP-10.22
TPSA318.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.57
LogP ≤ 5-10.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
diazanium;2-aminopentanedioate
CID 22497325
copper (2S)-2-aminopentanedioate
CID 87093217
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151
(2S)-2-aminopentanedioate;manganese(2+)
CID 10442757
strontium;(2R)-2-aminopentanedioate;hydrate
CID 141288425
strontium;(2S)-2-aminopentanedioate;pentahydrate
CID 172813696
calcium;bis((2S)-2-aminopentanedioate);hydride
CID 139033629
tetrasodium;2-aminopentanedioate;oxalate
CID 175012253
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
calcium;bis((2S)-2-aminopentanedioate);hydron;tetrahydrate
CID 91826886
disodium;2-aminopentanedioate;ethane-1,2-diol
CID 174730127

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2-aminopentanedioate);bis(cerium(3+))?
The IUPAC name of tris((2S)-2-aminopentanedioate);bis(cerium(3+)) (CID 160944724) is tris((2S)-2-aminopentanedioate);bis(cerium(3+)).
What is the SMILES notation for tris((2S)-2-aminopentanedioate);bis(cerium(3+))?
The canonical SMILES for tris((2S)-2-aminopentanedioate);bis(cerium(3+)) is N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ce+3].[Ce+3].
What is the InChIKey of tris((2S)-2-aminopentanedioate);bis(cerium(3+))?
The InChIKey is SUYRWDYWJOGXCR-PREAGGAWSA-H. The full InChI is InChI=1S/3C5H9NO4.2Ce/c3*6-3(5(9)10)1-2-4(7)8;;/h3*3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;;2*+3/p-6/t3*3-;;/m000../s1.
What are the key properties of tris((2S)-2-aminopentanedioate);bis(cerium(3+))?
tris((2S)-2-aminopentanedioate);bis(cerium(3+)) has a molecular weight of 715.57 g/mol, XLogP of -10.22, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-2-aminopentanedioate);bis(cerium(3+)) is sourced from PubChem (CID 160944724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).