2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid

C18H27N3O5S — CID 122073897

IUPAC2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H27N3O5S/c1-13-7-8-15(27(25,26)21-9-5-4-6-10-21)11-16(13)19-18(24)20(3)12-14(2)17(22)23/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyKCVBDMHIVLLAOZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.35
Rot. Bonds6

About 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 122073897) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
PubChem CID122073897
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H27N3O5S/c1-13-7-8-15(27(25,26)21-9-5-4-6-10-21)11-16(13)19-18(24)20(3)12-14(2)17(22)23/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyKCVBDMHIVLLAOZ-UHFFFAOYSA-N
XLogP2.35
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-methylpentanoate
CID 7848057
1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323
2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122079022
2-[butyl(methyl)amino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 31477878
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 7943124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid (CID 122073897) is 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is KCVBDMHIVLLAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-13-7-8-15(27(25,26)21-9-5-4-6-10-21)11-16(13)19-18(24)20(3)12-14(2)17(22)23/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 397.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122073897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).