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

C22H24BrN3O5 — CID 70097158

IUPACbenzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(Br)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24BrN3O5/c1-14(23)31-21-18(20(28)26-21)25-19(27)17(12-15-8-4-2-5-9-15)24-22(29)30-13-16-10-6-3-7-11-16/h2-11,14,17-18,21H,12-13H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t14?,17-,18+,21-/m0/s1
InChIKeyRXPUZIIFUNBLPZ-FVOQVOFTSA-N
MW490.35 g/mol
LogP2.22
Rot. Bonds9

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

benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70097158) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID70097158
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(Br)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24BrN3O5/c1-14(23)31-21-18(20(28)26-21)25-19(27)17(12-15-8-4-2-5-9-15)24-22(29)30-13-16-10-6-3-7-11-16/h2-11,14,17-18,21H,12-13H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t14?,17-,18+,21-/m0/s1
InChIKeyRXPUZIIFUNBLPZ-FVOQVOFTSA-N
XLogP2.22
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
CID 18392500
[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 57011545
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
CID 22843570
benzyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-2-(3-methylphenoxy)-4-oxoazetidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10005341
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56569206

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70097158) is benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-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-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(Br)O[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-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RXPUZIIFUNBLPZ-FVOQVOFTSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-14(23)31-21-18(20(28)26-21)25-19(27)17(12-15-8-4-2-5-9-15)24-22(29)30-13-16-10-6-3-7-11-16/h2-11,14,17-18,21H,12-13H2,1H3,(H,24,29)(H,25,27)(H,26,28)/t14?,17-,18+,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 490.35 g/mol, XLogP of 2.22, 9 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-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).