3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid

C11H12O6 — CID 170824264

IUPAC3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid
SMILESO=C(O)Cc1cccc(C(O)C(O)C(=O)O)c1
InChIInChI=1S/C11H12O6/c12-8(13)5-6-2-1-3-7(4-6)9(14)10(15)11(16)17/h1-4,9-10,14-15H,5H2,(H,12,13)(H,16,17)
InChIKeyPMJPCSXRWWDGLB-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.21
Rot. Bonds5

About 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid

3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid (PubChem CID 170824264) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid
PubChem CID170824264
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid
SMILESO=C(O)Cc1cccc(C(O)C(O)C(=O)O)c1
InChIInChI=1S/C11H12O6/c12-8(13)5-6-2-1-3-7(4-6)9(14)10(15)11(16)17/h1-4,9-10,14-15H,5H2,(H,12,13)(H,16,17)
InChIKeyPMJPCSXRWWDGLB-UHFFFAOYSA-N
XLogP-0.21
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[hydroxy(phenyl)methyl]phenyl]acetic acid
CID 150412934
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2,3-dihydroxy-3-(3-sulfamoylphenyl)propanoic acid
CID 170824386
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-[3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 166641994
2-(3-benzylphenyl)acetic acid
CID 22590987
2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid
CID 170824731
2-[3-[(1-fluorocyclopropyl)methyl]phenyl]acetic acid
CID 84722633

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid (CID 170824264) is 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid is O=C(O)Cc1cccc(C(O)C(O)C(=O)O)c1.
What is the InChIKey of 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid?
The InChIKey is PMJPCSXRWWDGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-8(13)5-6-2-1-3-7(4-6)9(14)10(15)11(16)17/h1-4,9-10,14-15H,5H2,(H,12,13)(H,16,17).
What are the key properties of 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid?
3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid has a molecular weight of 240.21 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).