1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid

C10H17NO3S — CID 155289204

IUPAC1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-8(3-5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-/m1/s1
InChIKeyVYYKYNRWNVSARB-SSDOTTSWSA-N
MW231.32 g/mol
LogP0.88
Rot. Bonds3

About 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid

1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 155289204) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid
PubChem CID155289204
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-8(3-5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-/m1/s1
InChIKeyVYYKYNRWNVSARB-SSDOTTSWSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.88
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 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid (CID 155289204) is 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid is C[C@H](CS)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid?
The InChIKey is VYYKYNRWNVSARB-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-8(3-5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-/m1/s1.
What are the key properties of 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155289204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).