benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate

C25H28N2O8 — CID 23259045

IUPACbenzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate
SMILESC[C@H](OC(=O)NCC(=O)OCc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C25H28N2O8/c1-16(35-25(31)33-15-19-11-7-4-8-12-19)21-22(27-23(21)29)17(2)34-24(30)26-13-20(28)32-14-18-9-5-3-6-10-18/h3-12,16-17,21-22H,13-15H2,1-2H3,(H,26,30)(H,27,29)/t16-,17+,21-,22-/m1/s1
InChIKeyQOLLUMREBYFFSJ-WOSNLTMFSA-N
MW484.51 g/mol
LogP2.70
Rot. Bonds10

About benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate

benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate (PubChem CID 23259045) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate
PubChem CID23259045
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Namebenzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate
SMILESC[C@H](OC(=O)NCC(=O)OCc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C25H28N2O8/c1-16(35-25(31)33-15-19-11-7-4-8-12-19)21-22(27-23(21)29)17(2)34-24(30)26-13-20(28)32-14-18-9-5-3-6-10-18/h3-12,16-17,21-22H,13-15H2,1-2H3,(H,26,30)(H,27,29)/t16-,17+,21-,22-/m1/s1
InChIKeyQOLLUMREBYFFSJ-WOSNLTMFSA-N
XLogP2.70
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Reversin 121
CID 9939298
methyl 2-[(2R)-2-[(2R,3S)-3-(benzyloxy)-2-{2-[(2R,3R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetamido}-2-methylpropanamido)-3-methylbutanamido]-3-methylbutanamido]-3-methylpentanamido]-2-methylpropanamido}butanamido]-3-methylbutanamido]-2-methylpropanoate
CID 6324639
benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 11541428
Acetic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-4-methyl-pentanoylamino)-4-oxo-azetidin-2-yl ester
CID 11703830
Acetic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 15547238
[(S)-1-((2S,3S)-2-tert-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395047
[(S)-1-((2S,3S)-2-Isobutoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395048
[(S)-1-((2S,3S)-2-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 44279823
benzyl (2S)-2-[[(2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]-3-phenylmethoxypropanoyl]amino]-3-methylbutanoate
CID 145982013
benzyl (2S)-2-[[(2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxypropanoate
CID 145989337
Acetic acid (2S,3S)-3-[(1-benzyloxycarbonylamino-cyclohexanecarbonyl)-amino]-4-oxo-azetidin-2-yl ester
CID 10431266
Boc-Aib-D-Val-D-Val-D-Ile-Aib-D-Thr(Bn)-D-Val-Aib-D-Val-D-Ile-Aib-OMe
CID 11240339

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate?
The IUPAC name of benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate (CID 23259045) is benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate.
What is the SMILES notation for benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate?
The canonical SMILES for benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate is C[C@H](OC(=O)NCC(=O)OCc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate?
The InChIKey is QOLLUMREBYFFSJ-WOSNLTMFSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-16(35-25(31)33-15-19-11-7-4-8-12-19)21-22(27-23(21)29)17(2)34-24(30)26-13-20(28)32-14-18-9-5-3-6-10-18/h3-12,16-17,21-22H,13-15H2,1-2H3,(H,26,30)(H,27,29)/t16-,17+,21-,22-/m1/s1.
What are the key properties of benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate?
benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate has a molecular weight of 484.51 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1S)-1-[(2S,3S)-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]ethoxy]carbonylamino]acetate is sourced from PubChem (CID 23259045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).