(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

C23H27NO5S — CID 97233707

IUPAC(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCCOc1ccccc1OC1CCN(C(=O)c2ccccc2S[C@H](C)C(=O)O)CC1
InChIInChI=1S/C23H27NO5S/c1-3-28-19-9-5-6-10-20(19)29-17-12-14-24(15-13-17)22(25)18-8-4-7-11-21(18)30-16(2)23(26)27/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyLDEANQWMHKYZDV-MRXNPFEDSA-N
MW429.54 g/mol
LogP4.33
Rot. Bonds8

About (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 97233707) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
PubChem CID97233707
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCCOc1ccccc1OC1CCN(C(=O)c2ccccc2S[C@H](C)C(=O)O)CC1
InChIInChI=1S/C23H27NO5S/c1-3-28-19-9-5-6-10-20(19)29-17-12-14-24(15-13-17)22(25)18-8-4-7-11-21(18)30-16(2)23(26)27/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyLDEANQWMHKYZDV-MRXNPFEDSA-N
XLogP4.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869
(2R)-2-ethoxy-1-[4-(2-ethoxyphenoxy)piperidin-1-yl]butan-1-one
CID 94669739
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
5-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 51092133
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (CID 97233707) is (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is CCOc1ccccc1OC1CCN(C(=O)c2ccccc2S[C@H](C)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is LDEANQWMHKYZDV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-3-28-19-9-5-6-10-20(19)29-17-12-14-24(15-13-17)22(25)18-8-4-7-11-21(18)30-16(2)23(26)27/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 429.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 97233707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).