2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid

C11H19NO3S — CID 155289207

IUPAC2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid
SMILESC[C@H](CS)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyFPXOJLHTOWZYDD-MRVPVSSYSA-N
MW245.34 g/mol
LogP1.27
Rot. Bonds4

About 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid

2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 155289207) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID155289207
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid
SMILESC[C@H](CS)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyFPXOJLHTOWZYDD-MRVPVSSYSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid (CID 155289207) is 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid is C[C@H](CS)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is FPXOJLHTOWZYDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 155289207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).