3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

C13H24N2O5S — CID 97098894

IUPAC3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H24N2O5S/c1-3-10-21(19,20)15-8-5-4-6-11(15)13(18)14(2)9-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyHMTGCZYKEYRWFU-LLVKDONJSA-N
MW320.41 g/mol
LogP0.51
Rot. Bonds7

About 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (PubChem CID 97098894) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
PubChem CID97098894
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H24N2O5S/c1-3-10-21(19,20)15-8-5-4-6-11(15)13(18)14(2)9-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyHMTGCZYKEYRWFU-LLVKDONJSA-N
XLogP0.51
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 62335541
4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
CID 43360144
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232881
N-[(3,4-difluorophenyl)methyl]-N-methyl-1-propylsulfonylpiperidine-2-carboxamide
CID 55966830
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 60845046
3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 93435543
azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
N-[(4-fluorophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 134044798
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (CID 97098894) is 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The InChIKey is HMTGCZYKEYRWFU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-3-10-21(19,20)15-8-5-4-6-11(15)13(18)14(2)9-7-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 97098894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).