3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate

C13H25NO7 — CID 175868821

IUPAC3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.CC(O)CC(=O)O
InChIInChI=1S/C9H17NO4.C4H8O3/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;1-3(5)2-4(6)7/h14H,5-6H2,1-4H3;3,5H,2H2,1H3,(H,6,7)/t9-;/m1./s1
InChIKeyQUTFLMYDMWNQJF-SBSPUUFOSA-N
MW307.34 g/mol
LogP-2.01
Rot. Bonds7

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

3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 175868821) has the molecular formula C13H25NO7 and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Name3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID175868821
Molecular FormulaC13H25NO7
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.CC(O)CC(=O)O
InChIInChI=1S/C9H17NO4.C4H8O3/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;1-3(5)2-4(6)7/h14H,5-6H2,1-4H3;3,5H,2H2,1H3,(H,6,7)/t9-;/m1./s1
InChIKeyQUTFLMYDMWNQJF-SBSPUUFOSA-N
XLogP-2.01
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
magnesium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropanoic acid
CID 87589072
CID 131851310
CID 131851310
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
CID 90459779
CID 90459779
3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
CID 172711758
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
CID 138373978

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The IUPAC name of 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate (CID 175868821) is 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate is CC(=O)[C@@](O)(CC(=O)[O-])C[N+](C)(C)C.CC(O)CC(=O)O.
What is the InChIKey of 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is QUTFLMYDMWNQJF-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H17NO4.C4H8O3/c1-7(11)9(14,5-8(12)13)6-10(2,3)4;1-3(5)2-4(6)7/h14H,5-6H2,1-4H3;3,5H,2H2,1H3,(H,6,7)/t9-;/m1./s1.
What are the key properties of 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate?
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 307.34 g/mol, XLogP of -2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate is sourced from PubChem (CID 175868821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).