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

C10H17NO3S — CID 155289203

IUPAC(3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyDZPFHBBJBWEEDM-SFYZADRCSA-N
MW231.32 g/mol
LogP0.88
Rot. Bonds3

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

(3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 155289203) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid
PubChem CID155289203
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyDZPFHBBJBWEEDM-SFYZADRCSA-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 (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid (CID 155289203) is (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid is C[C@H](CS)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is DZPFHBBJBWEEDM-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-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 (3S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155289203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).