2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid

C13H14O7 — CID 71228186

IUPAC2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
SMILESC[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H14O7/c1-7(11(14)15)6-8-2-4-9(5-3-8)20-10(12(16)17)13(18)19/h2-5,7,10H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyHGBVZTOKNBAHDN-ZETCQYMHSA-N
MW282.25 g/mol
LogP0.87
Rot. Bonds7

About 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid

2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid (PubChem CID 71228186) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
PubChem CID71228186
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
SMILESC[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H14O7/c1-7(11(14)15)6-8-2-4-9(5-3-8)20-10(12(16)17)13(18)19/h2-5,7,10H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyHGBVZTOKNBAHDN-ZETCQYMHSA-N
XLogP0.87
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
3-[4-[(methoxyamino)methyl]phenyl]-2-methylpropanoic acid
CID 90304871
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
2-[4-[2-(3-carboxypropanoylamino)-3-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-oxopropyl]phenoxy]propanedioic acid
CID 18476927

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid?
The IUPAC name of 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid (CID 71228186) is 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid.
What is the SMILES notation for 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid is C[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid?
The InChIKey is HGBVZTOKNBAHDN-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14O7/c1-7(11(14)15)6-8-2-4-9(5-3-8)20-10(12(16)17)13(18)19/h2-5,7,10H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid?
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid has a molecular weight of 282.25 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid is sourced from PubChem (CID 71228186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).