(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 61191560

IUPAC(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-5-4-6-10(2)15(9)13(18)14-11(12(16)17)7-8-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyNMAQMQZQFYNPHR-ILDUYXDCSA-N
MW288.41 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61191560) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61191560
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-5-4-6-10(2)15(9)13(18)14-11(12(16)17)7-8-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyNMAQMQZQFYNPHR-ILDUYXDCSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]pentanoic acid
CID 107567758
(2R)-5-amino-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 104935529
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63770014
2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 15199488
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
(2S)-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 79931671
2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114086047
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 61191560) is (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N1C(C)CCCC1C)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NMAQMQZQFYNPHR-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9-5-4-6-10(2)15(9)13(18)14-11(12(16)17)7-8-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61191560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).