4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid

C13H16O7 — CID 171878567

IUPAC4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(CC(=O)O)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C13H16O7/c1-20-10-3-2-7(5-11(15)16)4-8(10)13(19)9(14)6-12(17)18/h2-4,9,13-14,19H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXHSMALSFYMWBDT-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.19
Rot. Bonds7

About 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid

4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878567) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878567
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(CC(=O)O)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C13H16O7/c1-20-10-3-2-7(5-11(15)16)4-8(10)13(19)9(14)6-12(17)18/h2-4,9,13-14,19H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXHSMALSFYMWBDT-UHFFFAOYSA-N
XLogP0.19
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553

Frequently Asked Questions

What is the IUPAC name of 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid (CID 171878567) is 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid is COc1ccc(CC(=O)O)cc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is XHSMALSFYMWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-20-10-3-2-7(5-11(15)16)4-8(10)13(19)9(14)6-12(17)18/h2-4,9,13-14,19H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid?
4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 284.26 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).