(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

C13H15NO3S — CID 95002015

IUPAC(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCc1ccc(C[C@H]2SC[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C13H15NO3S/c1-8-2-4-9(5-3-8)6-11-12(15)14-10(7-18-11)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyNKEIPURKFXEWBL-WDEREUQCSA-N
MW265.33 g/mol
LogP1.22
Rot. Bonds3

About (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 95002015) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID95002015
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCc1ccc(C[C@H]2SC[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C13H15NO3S/c1-8-2-4-9(5-3-8)6-11-12(15)14-10(7-18-11)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyNKEIPURKFXEWBL-WDEREUQCSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Thiorphan
CID 3132
Thiorphan, (S)-
CID 4369380
N-(2-Phenylacetyl)alanine
CID 564251
Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
Penilloic acid
CID 255293
Thiorphan, (R)-
CID 7059511
(S)-2-((3Z,6E)-(2S,5S,8R)-8-Amino-2-benzyl-5-isopropyl-9-mercapto-nona-3,6-dienoylamino)-4-methylsulfanyl-butyric acid
CID 9804512
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44295334
FM zwitterion
CID 7010505
Benzylmercapturic acid
CID 107816
Benzylpenilloic acid
CID 2825766

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (CID 95002015) is (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is Cc1ccc(C[C@H]2SC[C@@H](C(=O)O)NC2=O)cc1.
What is the InChIKey of (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is NKEIPURKFXEWBL-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8-2-4-9(5-3-8)6-11-12(15)14-10(7-18-11)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 95002015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).