3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid

C19H28N2O5S — CID 119207581

IUPAC3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCC(=O)O)C(C)C)CC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-14(2)21(13-10-18(22)23)19(24)16-8-11-20(12-9-16)27(25,26)17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,23)
InChIKeyVDGOKINNXXIHRV-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.11
Rot. Bonds7

About 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid

3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207581) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207581
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCC(=O)O)C(C)C)CC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-14(2)21(13-10-18(22)23)19(24)16-8-11-20(12-9-16)27(25,26)17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,23)
InChIKeyVDGOKINNXXIHRV-UHFFFAOYSA-N
XLogP2.11
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 119658992
N-ethyl-1-(4-methylphenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide
CID 46554998
N-(2-cyanoethyl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 8795304
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649266
1-(4-tert-butylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 55855836
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 119598627
N-[(1R)-3-methyl-1-phenylbutyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 25478191
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
N-(1-amino-2-methylpropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119522881

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207581) is 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCC(=O)O)C(C)C)CC2)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is VDGOKINNXXIHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14(2)21(13-10-18(22)23)19(24)16-8-11-20(12-9-16)27(25,26)17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3,(H,22,23).
What are the key properties of 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).