(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid

C16H21NO5S — CID 125149572

IUPAC(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-23(21,22)14(10-12-6-3-2-4-7-12)15(18)17-9-5-8-13(11-17)16(19)20/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyYLNXEIDGPPVHQW-UONOGXRCSA-N
MW339.41 g/mol
LogP0.97
Rot. Bonds5

About (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 125149572) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
PubChem CID125149572
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
SMILESCS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-23(21,22)14(10-12-6-3-2-4-7-12)15(18)17-9-5-8-13(11-17)16(19)20/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyYLNXEIDGPPVHQW-UONOGXRCSA-N
XLogP0.97
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149577
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
CID 119174340
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 119247693
1-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-methylsulfonyl-3-phenylpropan-1-one
CID 166276653
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 119167123
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81121192
(3R)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 103870220

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid (CID 125149572) is (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid is CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is YLNXEIDGPPVHQW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-23(21,22)14(10-12-6-3-2-4-7-12)15(18)17-9-5-8-13(11-17)16(19)20/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125149572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).