(2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C22H24F2N4O6 — CID 174177867

IUPAC(2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCCC[C@@H](NC(=O)N1C(=O)[C@H](CC2=CC(N)=NCC2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H24F2N4O6/c1-2-3-14(12-4-5-15-16(10-12)34-22(23,24)33-15)27-21(32)28-18(20(30)31)13(19(28)29)8-11-6-7-26-17(25)9-11/h4-5,9-10,13-14,18H,2-3,6-8H2,1H3,(H2,25,26)(H,27,32)(H,30,31)/t13-,14-,18+/m1/s1
InChIKeyWHTQUYPWWRLCQU-LBTNJELSSA-N
MW478.45 g/mol
LogP2.55
Rot. Bonds7

About (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 174177867) has the molecular formula C22H24F2N4O6 and a molecular weight of 478.45 g/mol. Its IUPAC name is (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID174177867
Molecular FormulaC22H24F2N4O6
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name(2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCCC[C@@H](NC(=O)N1C(=O)[C@H](CC2=CC(N)=NCC2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H24F2N4O6/c1-2-3-14(12-4-5-15-16(10-12)34-22(23,24)33-15)27-21(32)28-18(20(30)31)13(19(28)29)8-11-6-7-26-17(25)9-11/h4-5,9-10,13-14,18H,2-3,6-8H2,1H3,(H2,25,26)(H,27,32)(H,30,31)/t13-,14-,18+/m1/s1
InChIKeyWHTQUYPWWRLCQU-LBTNJELSSA-N
XLogP2.55
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 174177867) is (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is CCC[C@@H](NC(=O)N1C(=O)[C@H](CC2=CC(N)=NCC2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WHTQUYPWWRLCQU-LBTNJELSSA-N. The full InChI is InChI=1S/C22H24F2N4O6/c1-2-3-14(12-4-5-15-16(10-12)34-22(23,24)33-15)27-21(32)28-18(20(30)31)13(19(28)29)8-11-6-7-26-17(25)9-11/h4-5,9-10,13-14,18H,2-3,6-8H2,1H3,(H2,25,26)(H,27,32)(H,30,31)/t13-,14-,18+/m1/s1.
What are the key properties of (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(6-amino-2,3-dihydropyridin-4-yl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 174177867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).