(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H25N3O3S — CID 104910531

IUPAC(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NN1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-9-5-4-6-10(2)16(9)15-13(19)14-11(12(17)18)7-8-20-3/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m1/s1
InChIKeyJCAJJFPPYRSODS-VQXHTEKXSA-N
MW303.43 g/mol
LogP1.67
Rot. Bonds6

About (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910531) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910531
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NN1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-9-5-4-6-10(2)16(9)15-13(19)14-11(12(17)18)7-8-20-3/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m1/s1
InChIKeyJCAJJFPPYRSODS-VQXHTEKXSA-N
XLogP1.67
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
CID 107828718
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 104906138
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910531) is (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NN1C(C)CCCC1C)C(=O)O.
What is the InChIKey of (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is JCAJJFPPYRSODS-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-9-5-4-6-10(2)16(9)15-13(19)14-11(12(17)18)7-8-20-3/h9-11H,4-8H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).