2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid

C9H18N2O2S — CID 107143102

IUPAC2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid
SMILESCSC(C)CNC1(CC(=O)O)CNC1
InChIInChI=1S/C9H18N2O2S/c1-7(14-2)4-11-9(3-8(12)13)5-10-6-9/h7,10-11H,3-6H2,1-2H3,(H,12,13)
InChIKeyJAUZMBKVUNEGRQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.14
Rot. Bonds6

About 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid

2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid (PubChem CID 107143102) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid
PubChem CID107143102
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid
SMILESCSC(C)CNC1(CC(=O)O)CNC1
InChIInChI=1S/C9H18N2O2S/c1-7(14-2)4-11-9(3-8(12)13)5-10-6-9/h7,10-11H,3-6H2,1-2H3,(H,12,13)
InChIKeyJAUZMBKVUNEGRQ-UHFFFAOYSA-N
XLogP0.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-phenylpropylamino)azetidin-3-yl]acetic acid
CID 107143104
2-[3-(3-methylbutan-2-ylamino)azetidin-3-yl]acetic acid
CID 107142077
2-[3-(2-ethylhexylamino)azetidin-3-yl]acetic acid
CID 107816746
2-[3-[2-(2-hydroxyethyl)pentylamino]azetidin-3-yl]acetic acid
CID 106115839
2-[3-[2-(dimethylamino)ethylamino]azetidin-3-yl]acetic acid
CID 107142240
2-[3-(4-methoxybutylamino)azetidin-3-yl]acetic acid
CID 107142488
2-[3-[[3-(dimethylamino)-3-oxopropyl]amino]azetidin-3-yl]acetic acid
CID 107142498
2-[3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]azetidin-3-yl]acetic acid
CID 107143014
2-[3-[(2,2,3,3-tetramethylcyclopropyl)amino]azetidin-3-yl]acetic acid
CID 107142855
2-[3-(hex-5-ynylamino)azetidin-3-yl]acetic acid
CID 106215248
2-[3-[[3-(ethylamino)-3-oxopropyl]amino]azetidin-3-yl]acetic acid
CID 107143026
2-[3-(2-ethylsulfinylethylamino)azetidin-3-yl]acetic acid
CID 107143147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid (CID 107143102) is 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid is CSC(C)CNC1(CC(=O)O)CNC1.
What is the InChIKey of 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid?
The InChIKey is JAUZMBKVUNEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-7(14-2)4-11-9(3-8(12)13)5-10-6-9/h7,10-11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid?
2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid has a molecular weight of 218.32 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).