3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid

C19H28N2O5S — CID 119206881

IUPAC3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H28N2O5S/c1-14(2)21(12-9-18(22)23)19(24)16-8-7-15(3)17(13-16)27(25,26)20-10-5-4-6-11-20/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,22,23)
InChIKeyXOKKESJKHOCULN-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.49
Rot. Bonds7

About 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid

3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 119206881) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID119206881
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H28N2O5S/c1-14(2)21(12-9-18(22)23)19(24)16-8-7-15(3)17(13-16)27(25,26)20-10-5-4-6-11-20/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,22,23)
InChIKeyXOKKESJKHOCULN-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8919230
2-[cyclopropyl-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119202341
N-benzyl-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 26912781
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
2-[1-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]cyclobutyl]acetic acid
CID 119217243
4-methyl-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43875754
N,4-dimethyl-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99956878
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid (CID 119206881) is 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid is Cc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XOKKESJKHOCULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14(2)21(12-9-18(22)23)19(24)16-8-7-15(3)17(13-16)27(25,26)20-10-5-4-6-11-20/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,22,23).
What are the key properties of 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid?
3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119206881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).