2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid

C18H27N3O5S — CID 99782295

IUPAC2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCc1ccccc1CS(=O)(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C18H27N3O5S/c1-18(2,16(22)23)20-17(24)19-12-14-8-4-5-9-15(14)13-27(25,26)21-10-6-3-7-11-21/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyDLLBHWRJAWKRBZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.66
Rot. Bonds7

About 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid

2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid (PubChem CID 99782295) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid
PubChem CID99782295
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)NCc1ccccc1CS(=O)(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C18H27N3O5S/c1-18(2,16(22)23)20-17(24)19-12-14-8-4-5-9-15(14)13-27(25,26)21-10-6-3-7-11-21/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyDLLBHWRJAWKRBZ-UHFFFAOYSA-N
XLogP1.66
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid with MolForge

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Related Compounds

3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 120873546
3-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-phenylbutanamide
CID 60596872
4,4-difluoro-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120955206
1-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119275552
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554
1-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119697559
2-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]acetamide;hydrochloride
CID 119697573
N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 24541806
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 24541772
2,6-dichloro-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 112803399
2-methyl-3-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119697580
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid (CID 99782295) is 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid is CC(C)(NC(=O)NCc1ccccc1CS(=O)(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid?
The InChIKey is DLLBHWRJAWKRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-18(2,16(22)23)20-17(24)19-12-14-8-4-5-9-15(14)13-27(25,26)21-10-6-3-7-11-21/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,22,23)(H2,19,20,24).
What are the key properties of 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid?
2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid has a molecular weight of 397.50 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(piperidin-1-ylsulfonylmethyl)phenyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 99782295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).