(2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate

C13H23N2O3S- — CID 7096773

IUPAC(2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)N1C[C@H](C)C[C@@H](C)C1)C(=O)[O-]
InChIInChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t9-,10-,11+/m1/s1
InChIKeyOVFIUQGJCHMKMT-MXWKQRLJSA-M
MW287.41 g/mol
LogP0.55
Rot. Bonds5

About (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 7096773) has the molecular formula C13H23N2O3S- and a molecular weight of 287.41 g/mol. Its IUPAC name is (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID7096773
Molecular FormulaC13H23N2O3S-
Molecular Weight287.41 g/mol
Exact Mass287.14
IUPAC Name(2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)N1C[C@H](C)C[C@@H](C)C1)C(=O)[O-]
InChIInChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t9-,10-,11+/m1/s1
InChIKeyOVFIUQGJCHMKMT-MXWKQRLJSA-M
XLogP0.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate (CID 7096773) is (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)N1C[C@H](C)C[C@@H](C)C1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OVFIUQGJCHMKMT-MXWKQRLJSA-M. The full InChI is InChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 287.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7096773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).