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

C22H26N2O7 — CID 54110712

IUPACbenzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@H](N(Cc3ccccc3)C(=O)O)[C@@H]2[C@H](O)CO)c(OC)c1
InChIInChI=1S/C22H26N2O7/c1-30-16-9-8-15(18(10-16)31-2)12-23-19(17(26)13-25)20(21(23)27)24(22(28)29)11-14-6-4-3-5-7-14/h3-10,17,19-20,25-26H,11-13H2,1-2H3,(H,28,29)/t17-,19+,20-/m1/s1
InChIKeyNGWVDIQPDJMACZ-YZGWKJHDSA-N
MW430.46 g/mol
LogP1.32
Rot. Bonds9

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

benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 54110712) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID54110712
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Namebenzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@H](N(Cc3ccccc3)C(=O)O)[C@@H]2[C@H](O)CO)c(OC)c1
InChIInChI=1S/C22H26N2O7/c1-30-16-9-8-15(18(10-16)31-2)12-23-19(17(26)13-25)20(21(23)27)24(22(28)29)11-14-6-4-3-5-7-14/h3-10,17,19-20,25-26H,11-13H2,1-2H3,(H,28,29)/t17-,19+,20-/m1/s1
InChIKeyNGWVDIQPDJMACZ-YZGWKJHDSA-N
XLogP1.32
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
CID 118379450
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379723
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-[(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
[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 70430826
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 54110712) is benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@H](N(Cc3ccccc3)C(=O)O)[C@@H]2[C@H](O)CO)c(OC)c1.
What is the InChIKey of benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is NGWVDIQPDJMACZ-YZGWKJHDSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-30-16-9-8-15(18(10-16)31-2)12-23-19(17(26)13-25)20(21(23)27)24(22(28)29)11-14-6-4-3-5-7-14/h3-10,17,19-20,25-26H,11-13H2,1-2H3,(H,28,29)/t17-,19+,20-/m1/s1.
What are the key properties of benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 430.46 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 54110712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).