(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid

C13H24N2O5S — CID 78975931

IUPAC(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-9(2)7-11(13(17)18)14-12(16)10-5-4-6-15(8-10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)/t10?,11-/m1/s1
InChIKeyURGHFUFHRSJKIK-RRKGBCIJSA-N
MW320.41 g/mol
LogP0.27
Rot. Bonds6

About (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid

(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid (PubChem CID 78975931) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
PubChem CID78975931
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-9(2)7-11(13(17)18)14-12(16)10-5-4-6-15(8-10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)/t10?,11-/m1/s1
InChIKeyURGHFUFHRSJKIK-RRKGBCIJSA-N
XLogP0.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 43357770
4-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 61244034
4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43171434
(2R)-4-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119364788
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 55105113
4-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119188599
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-3-carboxamide
CID 115410119
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid (CID 78975931) is (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid is CC(C)C[C@@H](NC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
The InChIKey is URGHFUFHRSJKIK-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-9(2)7-11(13(17)18)14-12(16)10-5-4-6-15(8-10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 78975931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).