(4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid

C₁₆H₂₆N₂O₆S — CID 134836791

About (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 134836791) has the molecular formula C₁₆H₂₆N₂O₆S and a molecular weight of 374.46 g/mol. Its IUPAC name is (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 134836791
• Molecular Formula: C₁₆H₂₆N₂O₆S
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.15
• IUPAC Name: (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCCC1(CC1N[C@@H](C(=O)O)CS1)C(=O)O
• InChI: InChI=1S/C16H26N2O6S/c1-15(2,3)24-14(23)18-7-5-4-6-16(18,13(21)22)8-11-17-10(9-25-11)12(19)20/h10-11,17H,4-9H2,1-3H3,(H,19,20)(H,21,22)/t10-,11?,16?/m1/s1
• InChIKey: WEOPYABFGRAUOV-VHTNMKBUSA-N
• XLogP: 1.74
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 134836791) is (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCCCC1(CC1N[C@@H](C(=O)O)CS1)C(=O)O.

What is the InChIKey of (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is WEOPYABFGRAUOV-VHTNMKBUSA-N. The full InChI is InChI=1S/C16H26N2O6S/c1-15(2,3)24-14(23)18-7-5-4-6-16(18,13(21)22)8-11-17-10(9-25-11)12(19)20/h10-11,17H,4-9H2,1-3H3,(H,19,20)(H,21,22)/t10-,11?,16?/m1/s1.

What are the key properties of (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid?

(4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[[2-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 134836791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134836791 — identifiers, structure, computed properties (public domain)

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