(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid

C15H21NO4S — CID 166169431

IUPAC(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid
SMILESCSC[C@@H](Cc1cccnc1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)12-10(6-5-7-16-12)8-11(9-21-4)13(17)18/h5-7,11H,8-9H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyYLGLUIBGSZZWPY-LLVKDONJSA-N
MW311.40 g/mol
LogP2.64
Rot. Bonds6

About (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid

(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid (PubChem CID 166169431) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid
PubChem CID166169431
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid
SMILESCSC[C@@H](Cc1cccnc1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)12-10(6-5-7-16-12)8-11(9-21-4)13(17)18/h5-7,11H,8-9H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyYLGLUIBGSZZWPY-LLVKDONJSA-N
XLogP2.64
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid (CID 166169431) is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid is CSC[C@@H](Cc1cccnc1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid?
The InChIKey is YLGLUIBGSZZWPY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)12-10(6-5-7-16-12)8-11(9-21-4)13(17)18/h5-7,11H,8-9H2,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid?
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 166169431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).