(2S)-2-(3-methylphenoxy)butanedioic acid

C11H12O5 — CID 141249826

IUPAC(2S)-2-(3-methylphenoxy)butanedioic acid
SMILESCc1cccc(O[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C11H12O5/c1-7-3-2-4-8(5-7)16-9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyZAOLIPPKUMZSTN-VIFPVBQESA-N
MW224.21 g/mol
LogP1.30
Rot. Bonds5

About (2S)-2-(3-methylphenoxy)butanedioic acid

(2S)-2-(3-methylphenoxy)butanedioic acid (PubChem CID 141249826) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (2S)-2-(3-methylphenoxy)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylphenoxy)butanedioic acid
PubChem CID141249826
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(2S)-2-(3-methylphenoxy)butanedioic acid
SMILESCc1cccc(O[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C11H12O5/c1-7-3-2-4-8(5-7)16-9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyZAOLIPPKUMZSTN-VIFPVBQESA-N
XLogP1.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenoxy)butanoic acid
CID 4778922
4-(methylamino)-2-(3-methylphenoxy)butanoic acid
CID 112517898
5-amino-2-(3-methylphenoxy)pentanoic acid
CID 112514325
(2R)-3-(3,5-dichlorophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100540560
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133245536
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2R)-2-(3-methylphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541174
2-chloro-2-(3-methylphenoxy)ethanol
CID 70372879
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenoxy)butanedioic acid?
The IUPAC name of (2S)-2-(3-methylphenoxy)butanedioic acid (CID 141249826) is (2S)-2-(3-methylphenoxy)butanedioic acid.
What is the SMILES notation for (2S)-2-(3-methylphenoxy)butanedioic acid?
The canonical SMILES for (2S)-2-(3-methylphenoxy)butanedioic acid is Cc1cccc(O[C@@H](CC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3-methylphenoxy)butanedioic acid?
The InChIKey is ZAOLIPPKUMZSTN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12O5/c1-7-3-2-4-8(5-7)16-9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenoxy)butanedioic acid?
(2S)-2-(3-methylphenoxy)butanedioic acid has a molecular weight of 224.21 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenoxy)butanedioic acid is sourced from PubChem (CID 141249826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).