(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H22N2O3S — CID 104909758

IUPAC(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCCCC1C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9-5-3-4-7-14(9)12(17)13-10(11(15)16)6-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyRBMTUYPUDYBPON-QVDQXJPCSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds5

About (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909758) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104909758
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCCCC1C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9-5-3-4-7-14(9)12(17)13-10(11(15)16)6-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyRBMTUYPUDYBPON-QVDQXJPCSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 61187712
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910645
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114086047
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515
2-[(2-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 61207647
(2S)-4-methyl-2-[(2-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 61187523
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
(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102885194
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 104909758) is (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N1CCCCC1C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RBMTUYPUDYBPON-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-5-3-4-7-14(9)12(17)13-10(11(15)16)6-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).