benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

C24H27N5O5 — CID 118379479

About benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118379479) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
• PubChem CID: 118379479
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
• SMILES: COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2Cn2ncnc2C)c(OC)c1
• InChI: InChI=1S/C24H27N5O5/c1-16-25-15-26-29(16)14-20-22(28(24(31)32)12-17-7-5-4-6-8-17)23(30)27(20)13-18-9-10-19(33-2)11-21(18)34-3/h4-11,15,20,22H,12-14H2,1-3H3,(H,31,32)/t20-,22+/m1/s1
• InChIKey: FFZXZRHQEQZVSS-IRLDBZIGSA-N
• XLogP: 2.56
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

The IUPAC name of benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 118379479) is benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

What is the SMILES notation for benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

The canonical SMILES for benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2Cn2ncnc2C)c(OC)c1.

What is the InChIKey of benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

The InChIKey is FFZXZRHQEQZVSS-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-16-25-15-26-29(16)14-20-22(28(24(31)32)12-17-7-5-4-6-8-17)23(30)27(20)13-18-9-10-19(33-2)11-21(18)34-3/h4-11,15,20,22H,12-14H2,1-3H3,(H,31,32)/t20-,22+/m1/s1.

What are the key properties of benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 465.51 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).