(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid

C14H18O5 — CID 58223580

IUPAC(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
SMILESCc1ccc(CCC[C@@H](C(=O)O)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C14H18O5/c1-9-5-7-10(8-6-9)3-2-4-11(13(16)17)12(15)14(18)19/h5-8,11-12,15H,2-4H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyIPXHZSIQMFMGDE-NEPJUHHUSA-N
MW266.29 g/mol
LogP1.46
Rot. Bonds7

About (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid

(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid (PubChem CID 58223580) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
PubChem CID58223580
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
SMILESCc1ccc(CCC[C@@H](C(=O)O)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C14H18O5/c1-9-5-7-10(8-6-9)3-2-4-11(13(16)17)12(15)14(18)19/h5-8,11-12,15H,2-4H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyIPXHZSIQMFMGDE-NEPJUHHUSA-N
XLogP1.46
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid (CID 58223580) is (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid is Cc1ccc(CCC[C@@H](C(=O)O)[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid?
The InChIKey is IPXHZSIQMFMGDE-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-5-7-10(8-6-9)3-2-4-11(13(16)17)12(15)14(18)19/h5-8,11-12,15H,2-4H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid?
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid has a molecular weight of 266.29 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid is sourced from PubChem (CID 58223580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).