2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid

C13H14O7 — CID 21197230

IUPAC2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O7/c14-10(15)7-13(20,12(18)19)9(11(16)17)6-8-4-2-1-3-5-8/h1-5,9,20H,6-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNGCFJPQUPVNXON-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.22
Rot. Bonds7

About 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid

2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid (PubChem CID 21197230) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid
PubChem CID21197230
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O7/c14-10(15)7-13(20,12(18)19)9(11(16)17)6-8-4-2-1-3-5-8/h1-5,9,20H,6-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNGCFJPQUPVNXON-UHFFFAOYSA-N
XLogP0.22
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 101484262
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CID 123310033
2-benzyl-3-methyl-3,5-diphenylpentanoic acid
CID 141045464
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
2-hydroxy-4-(oxiran-2-yl)butane-1,2,3-tricarboxylic acid
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2,3-dihydroxy-2-methyl-4-phenylbutanoic acid
CID 77254762
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
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2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid (CID 21197230) is 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid?
The InChIKey is NGCFJPQUPVNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c14-10(15)7-13(20,12(18)19)9(11(16)17)6-8-4-2-1-3-5-8/h1-5,9,20H,6-7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid?
2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 21197230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).