1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid

C17H23N3O6S — CID 119243418

IUPAC1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCN(CC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C17H23N3O6S/c1-19(27(2,25)26)11-15(21)18-13-7-5-6-12(10-13)16(22)20-9-4-3-8-14(20)17(23)24/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyPKRNHILRXZDOQJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.60
Rot. Bonds6

About 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243418) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243418
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCN(CC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C17H23N3O6S/c1-19(27(2,25)26)11-15(21)18-13-7-5-6-12(10-13)16(22)20-9-4-3-8-14(20)17(23)24/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyPKRNHILRXZDOQJ-UHFFFAOYSA-N
XLogP0.60
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid
CID 119243514
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243534
1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243426
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[3-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 120687704
1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243578
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867
1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243639

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid (CID 119243418) is 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid is CN(CC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is PKRNHILRXZDOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-19(27(2,25)26)11-15(21)18-13-7-5-6-12(10-13)16(22)20-9-4-3-8-14(20)17(23)24/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,18,21)(H,23,24).
What are the key properties of 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).