2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid

C11H20N2O3S — CID 43176433

IUPAC2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c12-9(11(15)16)7-17-8-10(14)13-5-3-1-2-4-6-13/h9H,1-8,12H2,(H,15,16)
InChIKeyCLPVASDOWYXIGF-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.53
Rot. Bonds5

About 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43176433) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43176433
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c12-9(11(15)16)7-17-8-10(14)13-5-3-1-2-4-6-13/h9H,1-8,12H2,(H,15,16)
InChIKeyCLPVASDOWYXIGF-UHFFFAOYSA-N
XLogP0.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 93031221
(2S)-2-amino-4-oxo-4-piperidin-1-ylbutanoic acid
CID 67330383
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682454
2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone
CID 114236320
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66227467
(2S)-2-amino-3-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]sulfanylpropanoic acid
CID 107773641
6-(azepan-1-yl)-6-oxohexanamide;2,5-diamino-5-oxopentanoic acid
CID 174933136
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60929526
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid (CID 43176433) is 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid is NC(CSCC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is CLPVASDOWYXIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c12-9(11(15)16)7-17-8-10(14)13-5-3-1-2-4-6-13/h9H,1-8,12H2,(H,15,16).
What are the key properties of 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43176433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).