[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate

C20H25N3O6 — CID 10431266

IUPAC[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H25N3O6/c1-13(24)29-17-15(16(25)22-17)21-18(26)20(10-6-3-7-11-20)23-19(27)28-12-14-8-4-2-5-9-14/h2,4-5,8-9,15,17H,3,6-7,10-12H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t15-,17+/m1/s1
InChIKeyDZHKQXPPMAFVCH-WBVHZDCISA-N
MW403.44 g/mol
LogP1.12
Rot. Bonds6

About [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate

[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate (PubChem CID 10431266) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate
PubChem CID10431266
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H25N3O6/c1-13(24)29-17-15(16(25)22-17)21-18(26)20(10-6-3-7-11-20)23-19(27)28-12-14-8-4-2-5-9-14/h2,4-5,8-9,15,17H,3,6-7,10-12H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t15-,17+/m1/s1
InChIKeyDZHKQXPPMAFVCH-WBVHZDCISA-N
XLogP1.12
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate (CID 10431266) is [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate?
The InChIKey is DZHKQXPPMAFVCH-WBVHZDCISA-N. The full InChI is InChI=1S/C20H25N3O6/c1-13(24)29-17-15(16(25)22-17)21-18(26)20(10-6-3-7-11-20)23-19(27)28-12-14-8-4-2-5-9-14/h2,4-5,8-9,15,17H,3,6-7,10-12H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t15-,17+/m1/s1.
What are the key properties of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate?
[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate has a molecular weight of 403.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]azetidin-2-yl] acetate is sourced from PubChem (CID 10431266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).