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

C24H27N5O6 — CID 118379723

IUPACbenzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@@H]2Cn2ncc(CO)n2)c(OC)c1
InChIInChI=1S/C24H27N5O6/c1-34-19-9-8-17(21(10-19)35-2)13-27-20(14-29-25-11-18(15-30)26-29)22(23(27)31)28(24(32)33)12-16-6-4-3-5-7-16/h3-11,20,22,30H,12-15H2,1-2H3,(H,32,33)/t20-,22-/m0/s1
InChIKeyOVFKSBJSHJFYNH-UNMCSNQZSA-N
MW481.51 g/mol
LogP1.75
Rot. Bonds10

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

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118379723) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID118379723
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Namebenzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@@H]2Cn2ncc(CO)n2)c(OC)c1
InChIInChI=1S/C24H27N5O6/c1-34-19-9-8-17(21(10-19)35-2)13-27-20(14-29-25-11-18(15-30)26-29)22(23(27)31)28(24(32)33)12-16-6-4-3-5-7-16/h3-11,20,22,30H,12-15H2,1-2H3,(H,32,33)/t20-,22-/m0/s1
InChIKeyOVFKSBJSHJFYNH-UNMCSNQZSA-N
XLogP1.75
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379364
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
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
CID 118379450
benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 54110712
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
CID 118379475
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 118379723) is benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@@H]2Cn2ncc(CO)n2)c(OC)c1.
What is the InChIKey of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is OVFKSBJSHJFYNH-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-34-19-9-8-17(21(10-19)35-2)13-27-20(14-29-25-11-18(15-30)26-29)22(23(27)31)28(24(32)33)12-16-6-4-3-5-7-16/h3-11,20,22,30H,12-15H2,1-2H3,(H,32,33)/t20-,22-/m0/s1.
What are the key properties of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 481.51 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118379723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).