2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid

C12H21NO4S — CID 54883842

IUPAC2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C12H21NO4S/c1-9(18(17)10(2)12(15)16)11(14)13-7-5-3-4-6-8-13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyXVRCUQGHZKBISU-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.00
Rot. Bonds4

About 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid (PubChem CID 54883842) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid
PubChem CID54883842
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C12H21NO4S/c1-9(18(17)10(2)12(15)16)11(14)13-7-5-3-4-6-8-13/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyXVRCUQGHZKBISU-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminobutan-2-ylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81195879
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43086548
2-(3-amino-2-methylpropyl)sulfinyl-1-piperidin-1-ylpropan-1-one
CID 81200817
2-(3-aminopropylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81187675
(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one
CID 92573696
2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one
CID 81189041
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
2-methoxy-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 153379158

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid (CID 54883842) is 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid is CC(C(=O)O)S(=O)C(C)C(=O)N1CCCCCC1.
What is the InChIKey of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The InChIKey is XVRCUQGHZKBISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9(18(17)10(2)12(15)16)11(14)13-7-5-3-4-6-8-13/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid?
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 54883842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).