(3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium

C15H15NO7 — CID 139072182

IUPAC(3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium
SMILESO=C([O-])C[C@](O)(CC(=O)O)C(=O)O.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C9H7N.C6H8O7/c1-2-6-9-8(4-1)5-3-7-10-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYLUVRVNKSCPRG-UHFFFAOYSA-N
MW321.28 g/mol
LogP-0.93
Rot. Bonds5

About (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium

(3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium (PubChem CID 139072182) has the molecular formula C15H15NO7 and a molecular weight of 321.28 g/mol. Its IUPAC name is (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium.

Molecular Properties

Compound Name(3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium
PubChem CID139072182
Molecular FormulaC15H15NO7
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name(3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium
SMILESO=C([O-])C[C@](O)(CC(=O)O)C(=O)O.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C9H7N.C6H8O7/c1-2-6-9-8(4-1)5-3-7-10-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYLUVRVNKSCPRG-UHFFFAOYSA-N
XLogP-0.93
TPSA149.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium?
The IUPAC name of (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium (CID 139072182) is (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium.
What is the SMILES notation for (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium?
The canonical SMILES for (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium is O=C([O-])C[C@](O)(CC(=O)O)C(=O)O.c1ccc2[nH+]cccc2c1.
What is the InChIKey of (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium?
The InChIKey is FYLUVRVNKSCPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H8O7/c1-2-6-9-8(4-1)5-3-7-10-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium?
(3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium has a molecular weight of 321.28 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-carboxy-3,5-dihydroxy-5-oxopentanoate;quinolin-1-ium is sourced from PubChem (CID 139072182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).