(2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid

C16H23NO3S — CID 163886276

IUPAC(2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SC[C@H](NC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C16H23NO3S/c1-20-13-7-9-14(10-8-13)21-11-15(16(18)19)17-12-5-3-2-4-6-12/h7-10,12,15,17H,2-6,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyPXOTYCIDXYZLGI-HNNXBMFYSA-N
MW309.43 g/mol
LogP3.16
Rot. Bonds7

About (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid

(2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid (PubChem CID 163886276) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid
PubChem CID163886276
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SC[C@H](NC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C16H23NO3S/c1-20-13-7-9-14(10-8-13)21-11-15(16(18)19)17-12-5-3-2-4-6-12/h7-10,12,15,17H,2-6,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyPXOTYCIDXYZLGI-HNNXBMFYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid (CID 163886276) is (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid is COc1ccc(SC[C@H](NC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid?
The InChIKey is PXOTYCIDXYZLGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-20-13-7-9-14(10-8-13)21-11-15(16(18)19)17-12-5-3-2-4-6-12/h7-10,12,15,17H,2-6,11H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid?
(2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexylamino)-3-(4-methoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 163886276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).