[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate

C20H21N3O6S — CID 57011545

IUPAC[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILES[2H]c1ccsc1C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(C)=O
InChIInChI=1S/C20H21N3O6S/c1-12(24)29-19-16(18(26)23-19)22-17(25)15(10-14-8-5-9-30-14)21-20(27)28-11-13-6-3-2-4-7-13/h2-9,15-16,19H,10-11H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t15-,16+,19-/m0/s1/i8D
InChIKeyZYEJSKLMFUCMOQ-WKSZDVDUSA-N
MW432.48 g/mol
LogP1.09
Rot. Bonds8

About [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate

[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate (PubChem CID 57011545) has the molecular formula C20H21N3O6S and a molecular weight of 432.48 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
PubChem CID57011545
Molecular FormulaC20H21N3O6S
Molecular Weight432.48 g/mol
Exact Mass432.12
IUPAC Name[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILES[2H]c1ccsc1C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(C)=O
InChIInChI=1S/C20H21N3O6S/c1-12(24)29-19-16(18(26)23-19)22-17(25)15(10-14-8-5-9-30-14)21-20(27)28-11-13-6-3-2-4-7-13/h2-9,15-16,19H,10-11H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t15-,16+,19-/m0/s1/i8D
InChIKeyZYEJSKLMFUCMOQ-WKSZDVDUSA-N
XLogP1.09
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70097158
benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate
CID 67719105
[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate
CID 101337948
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-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 69443596
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 11123993
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate (CID 57011545) is [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate is [2H]c1ccsc1C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The InChIKey is ZYEJSKLMFUCMOQ-WKSZDVDUSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-12(24)29-19-16(18(26)23-19)22-17(25)15(10-14-8-5-9-30-14)21-20(27)28-11-13-6-3-2-4-7-13/h2-9,15-16,19H,10-11H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t15-,16+,19-/m0/s1/i8D.
What are the key properties of [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 432.48 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 57011545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).