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

C12H22N2O5S — CID 93435543

IUPAC3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-3-13(9-7-11(15)16)12(17)10-6-4-5-8-14(10)20(2,18)19/h10H,3-9H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyBJHQERIRPYKOPQ-SNVBAGLBSA-N
MW306.38 g/mol
LogP0.12
Rot. Bonds6

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

3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (PubChem CID 93435543) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
PubChem CID93435543
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-3-13(9-7-11(15)16)12(17)10-6-4-5-8-14(10)20(2,18)19/h10H,3-9H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyBJHQERIRPYKOPQ-SNVBAGLBSA-N
XLogP0.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (CID 93435543) is 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O.
What is the InChIKey of 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The InChIKey is BJHQERIRPYKOPQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-13(9-7-11(15)16)12(17)10-6-4-5-8-14(10)20(2,18)19/h10H,3-9H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 93435543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).