(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C18H26N2O5S2 — CID 9326285

IUPAC(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)O
InChIInChI=1S/C18H26N2O5S2/c1-13-6-7-14(17(21)19-15(18(22)23)8-11-26-2)12-16(13)27(24,25)20-9-4-3-5-10-20/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyRJUUBEKMDWFHLH-OAHLLOKOSA-N
MW414.55 g/mol
LogP2.11
Rot. Bonds8

About (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 9326285) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID9326285
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)O
InChIInChI=1S/C18H26N2O5S2/c1-13-6-7-14(17(21)19-15(18(22)23)8-11-26-2)12-16(13)27(24,25)20-9-4-3-5-10-20/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyRJUUBEKMDWFHLH-OAHLLOKOSA-N
XLogP2.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
4-methyl-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43875754
N-(1-amino-4-methylpentan-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 119588472
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8919230

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 9326285) is (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RJUUBEKMDWFHLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-13-6-7-14(17(21)19-15(18(22)23)8-11-26-2)12-16(13)27(24,25)20-9-4-3-5-10-20/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,19,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 414.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 9326285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).