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

C12H21NO3S — CID 43086548

IUPAC2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SC(C)C(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-9(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)
InChIKeyRCAWRGNOHGEACH-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.98
Rot. Bonds4

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

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 43086548) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID43086548
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SC(C)C(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-9(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)
InChIKeyRCAWRGNOHGEACH-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 96537581
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CID 66228390
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(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]sulfinylpropanoic acid
CID 54883842
2-amino-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylbutanoic acid
CID 54933661
1-(azepan-1-yl)-2-[[1-(hydroxymethyl)cyclopentyl]amino]propan-1-one
CID 62518829
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 43086548) is 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid is CC(SC(C)C(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is RCAWRGNOHGEACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(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]sulfanylpropanoic acid?
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.98, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43086548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).