3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid

C13H22N2O5S — CID 60845046

IUPAC3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)N1CCCCC1C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-8-3-2-4-11(15)13(18)14(10-5-6-10)9-7-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)
InChIKeyKGGQVFFHROTDJG-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.27
Rot. Bonds6

About 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid

3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid (PubChem CID 60845046) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
PubChem CID60845046
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)N1CCCCC1C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-8-3-2-4-11(15)13(18)14(10-5-6-10)9-7-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)
InChIKeyKGGQVFFHROTDJG-UHFFFAOYSA-N
XLogP0.27
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 93435543
4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
CID 43360144
3-[cyclopentanecarbonyl(cyclopropyl)amino]propanoic acid
CID 60845034
(2S)-N-methyl-N-(4-methylcyclohexyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 95294312
3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 97098894
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
3-[cyclopropyl-(2-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188251
N-(3-hydroxypropyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 114230556
6-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 43352987
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
N-(1,3-dihydroxypropan-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 65309919

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid (CID 60845046) is 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid is CS(=O)(=O)N1CCCCC1C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid?
The InChIKey is KGGQVFFHROTDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-21(19,20)15-8-3-2-4-11(15)13(18)14(10-5-6-10)9-7-12(16)17/h10-11H,2-9H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid?
3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60845046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).