(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid

C20H20F2N4O6 — CID 174179404

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H20F2N4O6/c1-9(11-2-3-13-14(8-11)32-20(21,22)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(23)7-10/h2-5,7-9,12,16-17,27H,6H2,1H3,(H2,23,24)(H,25,30)(H,28,29)/t9-,12-,16+,17?/m1/s1
InChIKeyZOMMJQALMNGDAA-GVUQRJHCSA-N
MW450.40 g/mol
LogP1.70
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid (PubChem CID 174179404) has the molecular formula C20H20F2N4O6 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid
PubChem CID174179404
Molecular FormulaC20H20F2N4O6
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H20F2N4O6/c1-9(11-2-3-13-14(8-11)32-20(21,22)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(23)7-10/h2-5,7-9,12,16-17,27H,6H2,1H3,(H2,23,24)(H,25,30)(H,28,29)/t9-,12-,16+,17?/m1/s1
InChIKeyZOMMJQALMNGDAA-GVUQRJHCSA-N
XLogP1.70
TPSA147.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid with MolForge

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Related Compounds

ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123989735
(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 118299677
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 160951713
(3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane
CID 144899919
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
3-[(5-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123950794
(2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299769
ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118291924
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid (CID 174179404) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid is C[C@@H](NC(=O)N1C(O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid?
The InChIKey is ZOMMJQALMNGDAA-GVUQRJHCSA-N. The full InChI is InChI=1S/C20H20F2N4O6/c1-9(11-2-3-13-14(8-11)32-20(21,22)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(23)7-10/h2-5,7-9,12,16-17,27H,6H2,1H3,(H2,23,24)(H,25,30)(H,28,29)/t9-,12-,16+,17?/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid has a molecular weight of 450.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid is sourced from PubChem (CID 174179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).