2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C15H21N3O4S — CID 107141158

IUPAC2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ncccc2N)C1
InChIInChI=1S/C15H21N3O4S/c1-14(2,3)22-13(21)18-8-15(9-18,7-11(19)20)23-12-10(16)5-4-6-17-12/h4-6H,7-9,16H2,1-3H3,(H,19,20)
InChIKeyVADKSOFJDSKYMI-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.22
Rot. Bonds4

About 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107141158) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID107141158
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ncccc2N)C1
InChIInChI=1S/C15H21N3O4S/c1-14(2,3)22-13(21)18-8-15(9-18,7-11(19)20)23-12-10(16)5-4-6-17-12/h4-6H,7-9,16H2,1-3H3,(H,19,20)
InChIKeyVADKSOFJDSKYMI-UHFFFAOYSA-N
XLogP2.22
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141173
2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141026
2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141106
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 103082296
tert-butyl spiro[1,2-dihydropyrido[2,3-b][1,4]oxazine-3,3'-azetidine]-1'-carboxylate
CID 162341910
2-[3-[2-(furan-2-yl)ethylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142416
2-[3-(2-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140665
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352807

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107141158) is 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ncccc2N)C1.
What is the InChIKey of 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is VADKSOFJDSKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-14(2,3)22-13(21)18-8-15(9-18,7-11(19)20)23-12-10(16)5-4-6-17-12/h4-6H,7-9,16H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 339.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-amino-2-pyridinyl)sulfanyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).