but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate

C13H21NO8 — CID 158171319

IUPACbut-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H17NO4.C4H4O4/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;5-3(6)1-2-4(7)8/h14H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t9-;/m1./s1
InChIKeyFXMGCAULAFEKSO-SBSPUUFOSA-N
MW319.31 g/mol
LogP-2.14
Rot. Bonds7

About but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate

but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 158171319) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Namebut-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID158171319
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Namebut-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H17NO4.C4H4O4/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;5-3(6)1-2-4(7)8/h14H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t9-;/m1./s1
InChIKeyFXMGCAULAFEKSO-SBSPUUFOSA-N
XLogP-2.14
TPSA152.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175868821
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
trisodium;but-2-enedioic acid;2-hydroxypropane-1,2,3-tricarboxylate
CID 158341797
potassium;sodium;acetic acid;3-carboxy-3-hydroxypentanedioate
CID 173437587
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
CID 145391111
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The IUPAC name of but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (CID 158171319) is but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate is CC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is FXMGCAULAFEKSO-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H17NO4.C4H4O4/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;5-3(6)1-2-4(7)8/h14H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t9-;/m1./s1.
What are the key properties of but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 319.31 g/mol, XLogP of -2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate is sourced from PubChem (CID 158171319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).