[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid

C27H28N3O9P — CID 18611418

IUPAC[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](NC(=O)O)C(=O)N1P(=O)(O)OCC(=O)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H28N3O9P/c1-18-25(29-27(33)34)26(32)30(18)40(35,36)39-17-24(31)28-21-12-13-22(37-15-19-8-4-2-5-9-19)23(14-21)38-16-20-10-6-3-7-11-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,31)(H,33,34)(H,35,36)/t18-,25-/m0/s1
InChIKeyFOALPIJAFMMMDW-BVZFJXPGSA-N
MW569.51 g/mol
LogP3.77
Rot. Bonds12

About [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid

[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 18611418) has the molecular formula C27H28N3O9P and a molecular weight of 569.51 g/mol. Its IUPAC name is [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid
PubChem CID18611418
Molecular FormulaC27H28N3O9P
Molecular Weight569.51 g/mol
Exact Mass569.16
IUPAC Name[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid
SMILESC[C@H]1[C@H](NC(=O)O)C(=O)N1P(=O)(O)OCC(=O)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H28N3O9P/c1-18-25(29-27(33)34)26(32)30(18)40(35,36)39-17-24(31)28-21-12-13-22(37-15-19-8-4-2-5-9-19)23(14-21)38-16-20-10-6-3-7-11-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,31)(H,33,34)(H,35,36)/t18-,25-/m0/s1
InChIKeyFOALPIJAFMMMDW-BVZFJXPGSA-N
XLogP3.77
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid (CID 18611418) is [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid is C[C@H]1[C@H](NC(=O)O)C(=O)N1P(=O)(O)OCC(=O)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is FOALPIJAFMMMDW-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H28N3O9P/c1-18-25(29-27(33)34)26(32)30(18)40(35,36)39-17-24(31)28-21-12-13-22(37-15-19-8-4-2-5-9-19)23(14-21)38-16-20-10-6-3-7-11-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,31)(H,33,34)(H,35,36)/t18-,25-/m0/s1.
What are the key properties of [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 569.51 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[[2-[3,4-bis(phenylmethoxy)anilino]-2-oxoethoxy]-hydroxyphosphoryl]-2-methyl-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 18611418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).