(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid

C85H86F3N13O16 — CID 167659247

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 167659247) has the molecular formula C85H86F3N13O16 and a molecular weight of 1602.69 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 167659247
• Molecular Formula: C85H86F3N13O16
• Molecular Weight: 1602.69 g/mol
• Exact Mass: 1601.63
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid
• SMILES: C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](c1ccccc1)C(F)(F)F.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)Cc1ccccc1.COc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1
• InChI: InChI=1S/C23H21N3O4.C21H23N3O5.C21H23N3O4.C20H19F3N4O3/c24-19-13-14(10-11-25-19)12-18-21(23(29)30)26(22(18)28)20(27)9-8-16-6-3-5-15-4-1-2-7-17(15)16;1-12(14-3-5-15(29-2)6-4-14)9-18(25)24-19(21(27)28)16(20(24)26)10-13-7-8-23-17(22)11-13;1-13(9-14-5-3-2-4-6-14)10-18(25)24-19(21(27)28)16(20(24)26)11-15-7-8-23-17(22)12-15;1-11-14(9-12-7-8-25-15(24)10-12)16(18(28)29)27(11)19(30)26-17(20(21,22)23)13-5-3-2-4-6-13/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);3-8,11-12,16,19H,9-10H2,1-2H3,(H2,22,23)(H,27,28);2-8,12-13,16,19H,9-11H2,1H3,(H2,22,23)(H,27,28);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29)/t18-,21+;12-,16+,19-;13?,16-,19+;14-,16-,17-/m1010/s1
• InChIKey: RSGLBYXCEUJNCJ-SMZHMXQASA-N
• XLogP: 9.31
• TPSA: 458.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.69
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid (CID 167659247) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid is C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](c1ccccc1)C(F)(F)F.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)Cc1ccccc1.COc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?

The InChIKey is RSGLBYXCEUJNCJ-SMZHMXQASA-N. The full InChI is InChI=1S/C23H21N3O4.C21H23N3O5.C21H23N3O4.C20H19F3N4O3/c24-19-13-14(10-11-25-19)12-18-21(23(29)30)26(22(18)28)20(27)9-8-16-6-3-5-15-4-1-2-7-17(15)16;1-12(14-3-5-15(29-2)6-4-14)9-18(25)24-19(21(27)28)16(20(24)26)10-13-7-8-23-17(22)11-13;1-13(9-14-5-3-2-4-6-14)10-18(25)24-19(21(27)28)16(20(24)26)11-15-7-8-23-17(22)12-15;1-11-14(9-12-7-8-25-15(24)10-12)16(18(28)29)27(11)19(30)26-17(20(21,22)23)13-5-3-2-4-6-13/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);3-8,11-12,16,19H,9-10H2,1-2H3,(H2,22,23)(H,27,28);2-8,12-13,16,19H,9-11H2,1H3,(H2,22,23)(H,27,28);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29)/t18-,21+;12-,16+,19-;13?,16-,19+;14-,16-,17-/m1010/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 1602.69 g/mol, XLogP of 9.31, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-methyl-4-phenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 167659247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).