(2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid

C15H18O4 — CID 174159976

IUPAC(2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(=O)c1ccc([C@H](C2CC2)[C@H](C)C(=O)O)cc1O
InChIInChI=1S/C15H18O4/c1-8(15(18)19)14(10-3-4-10)11-5-6-12(9(2)16)13(17)7-11/h5-8,10,14,17H,3-4H2,1-2H3,(H,18,19)/t8-,14-/m0/s1
InChIKeyKBDMSFBKQXHCJF-RTHLEPHNSA-N
MW262.31 g/mol
LogP2.81
Rot. Bonds5

About (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 174159976) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid
PubChem CID174159976
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(=O)c1ccc([C@H](C2CC2)[C@H](C)C(=O)O)cc1O
InChIInChI=1S/C15H18O4/c1-8(15(18)19)14(10-3-4-10)11-5-6-12(9(2)16)13(17)7-11/h5-8,10,14,17H,3-4H2,1-2H3,(H,18,19)/t8-,14-/m0/s1
InChIKeyKBDMSFBKQXHCJF-RTHLEPHNSA-N
XLogP2.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid (CID 174159976) is (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid is CC(=O)c1ccc([C@H](C2CC2)[C@H](C)C(=O)O)cc1O.
What is the InChIKey of (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is KBDMSFBKQXHCJF-RTHLEPHNSA-N. The full InChI is InChI=1S/C15H18O4/c1-8(15(18)19)14(10-3-4-10)11-5-6-12(9(2)16)13(17)7-11/h5-8,10,14,17H,3-4H2,1-2H3,(H,18,19)/t8-,14-/m0/s1.
What are the key properties of (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-acetyl-3-hydroxyphenyl)-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 174159976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).