3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium

C14H19NO7 — CID 57354248

IUPAC3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
SMILESCC([NH3+])c1ccccc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11N.C6H8O7/c1-7(9)8-5-3-2-4-6-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7H,9H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPNCVNNDPBHXPTE-UHFFFAOYSA-N
MW313.31 g/mol
LogP-1.59
Rot. Bonds6

About 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium

3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium (PubChem CID 57354248) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium.

Molecular Properties

Compound Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
PubChem CID57354248
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium
SMILESCC([NH3+])c1ccccc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11N.C6H8O7/c1-7(9)8-5-3-2-4-6-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7H,9H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPNCVNNDPBHXPTE-UHFFFAOYSA-N
XLogP-1.59
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium?
The IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium (CID 57354248) is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium.
What is the SMILES notation for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium?
The canonical SMILES for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium is CC([NH3+])c1ccccc1.O=C([O-])CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium?
The InChIKey is PNCVNNDPBHXPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C6H8O7/c1-7(9)8-5-3-2-4-6-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7H,9H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium?
3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium has a molecular weight of 313.31 g/mol, XLogP of -1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;1-phenylethylazanium is sourced from PubChem (CID 57354248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).