4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid

C13H26N2O4S — CID 60827954

IUPAC4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC1CCCN(S(=O)(=O)N(CCCC(=O)O)C(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-11(2)15(9-5-7-13(16)17)20(18,19)14-8-4-6-12(3)10-14/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyBNJFIUSMJOGLNS-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.54
Rot. Bonds7

About 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 60827954) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID60827954
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC1CCCN(S(=O)(=O)N(CCCC(=O)O)C(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-11(2)15(9-5-7-13(16)17)20(18,19)14-8-4-6-12(3)10-14/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyBNJFIUSMJOGLNS-UHFFFAOYSA-N
XLogP1.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid (CID 60827954) is 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid is CC1CCCN(S(=O)(=O)N(CCCC(=O)O)C(C)C)C1.
What is the InChIKey of 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is BNJFIUSMJOGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-11(2)15(9-5-7-13(16)17)20(18,19)14-8-4-6-12(3)10-14/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 306.43 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpiperidin-1-yl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60827954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).