(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid

C15H16N2O4S — CID 125148794

IUPAC(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N[C@@]1(C(=O)O)CCSC1
InChIInChI=1S/C15H16N2O4S/c1-10(21-12-5-3-2-4-11(12)8-16)13(18)17-15(14(19)20)6-7-22-9-15/h2-5,10H,6-7,9H2,1H3,(H,17,18)(H,19,20)/t10-,15-/m0/s1
InChIKeyNSEIYRSFDCBYQD-BONVTDFDSA-N
MW320.37 g/mol
LogP1.40
Rot. Bonds5

About (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid

(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid (PubChem CID 125148794) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid
PubChem CID125148794
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid
SMILESC[C@H](Oc1ccccc1C#N)C(=O)N[C@@]1(C(=O)O)CCSC1
InChIInChI=1S/C15H16N2O4S/c1-10(21-12-5-3-2-4-11(12)8-16)13(18)17-15(14(19)20)6-7-22-9-15/h2-5,10H,6-7,9H2,1H3,(H,17,18)(H,19,20)/t10-,15-/m0/s1
InChIKeyNSEIYRSFDCBYQD-BONVTDFDSA-N
XLogP1.40
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230368
cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120677894
2-(2-cyanophenoxy)-N',N'-diphenylpropanehydrazide
CID 46597620
2-(2-cyanophenoxy)-N-(3-hydroxy-2-methylbutan-2-yl)propanamide
CID 115884445
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
2-(2-cyanophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65110496
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552
2-[2-(2-cyanophenoxy)propanoylamino]butanoic acid
CID 43469183
2-(2-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 46597519
(2R)-2-(2-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 2565309

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid (CID 125148794) is (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid is C[C@H](Oc1ccccc1C#N)C(=O)N[C@@]1(C(=O)O)CCSC1.
What is the InChIKey of (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid?
The InChIKey is NSEIYRSFDCBYQD-BONVTDFDSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10(21-12-5-3-2-4-11(12)8-16)13(18)17-15(14(19)20)6-7-22-9-15/h2-5,10H,6-7,9H2,1H3,(H,17,18)(H,19,20)/t10-,15-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid?
(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125148794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).