benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H29N3O5 — CID 18395048

IUPACbenzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O5/c1-16(2)14-31-23-20(22(29)27-23)26-21(28)19(13-17-9-5-3-6-10-17)25-24(30)32-15-18-11-7-4-8-12-18/h3-12,16,19-20,23H,13-15H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)/t19-,20+,23-/m0/s1
InChIKeyVGKJNJDNQCLECA-MZKRTTBSSA-N
MW439.51 g/mol
LogP2.14
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18395048) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18395048
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O5/c1-16(2)14-31-23-20(22(29)27-23)26-21(28)19(13-17-9-5-3-6-10-17)25-24(30)32-15-18-11-7-4-8-12-18/h3-12,16,19-20,23H,13-15H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)/t19-,20+,23-/m0/s1
InChIKeyVGKJNJDNQCLECA-MZKRTTBSSA-N
XLogP2.14
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18395048) is benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is VGKJNJDNQCLECA-MZKRTTBSSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-16(2)14-31-23-20(22(29)27-23)26-21(28)19(13-17-9-5-3-6-10-17)25-24(30)32-15-18-11-7-4-8-12-18/h3-12,16,19-20,23H,13-15H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)/t19-,20+,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3S)-2-(2-methylpropoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18395048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).