benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate

C25H31N3O6 — CID 57287547

IUPACbenzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1
InChIInChI=1S/C25H31N3O6/c1-24(2,3)33-16-25(4,28-23(31)32-15-17-11-7-5-8-12-17)22(30)26-19-20(29)27-21(19)34-18-13-9-6-10-14-18/h5-14,19,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/t19-,21-,25+/m1/s1
InChIKeyYRSOURSSJQBHDT-ZJCBTPCYSA-N
MW469.54 g/mol
LogP2.51
Rot. Bonds9

About benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 57287547) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate
PubChem CID57287547
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Namebenzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1
InChIInChI=1S/C25H31N3O6/c1-24(2,3)33-16-25(4,28-23(31)32-15-17-11-7-5-8-12-17)22(30)26-19-20(29)27-21(19)34-18-13-9-6-10-14-18/h5-14,19,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/t19-,21-,25+/m1/s1
InChIKeyYRSOURSSJQBHDT-ZJCBTPCYSA-N
XLogP2.51
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
CID 15858810
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10005341
2-methyl-3-(2-oxopyrrolidin-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 175458061
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate (CID 57287547) is benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate is CC(C)(C)OC[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is YRSOURSSJQBHDT-ZJCBTPCYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-24(2,3)33-16-25(4,28-23(31)32-15-17-11-7-5-8-12-17)22(30)26-19-20(29)27-21(19)34-18-13-9-6-10-14-18/h5-14,19,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/t19-,21-,25+/m1/s1.
What are the key properties of benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 469.54 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(3S,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 57287547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).