tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C32H46N3O12P — CID 162514704

IUPACtert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OCc1ccccc1)OP(=O)(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H46N3O12P/c1-22(33-28(37)41-19-24-15-11-9-12-16-24)46-48(40,47-23(2)34-29(38)42-20-25-17-13-10-14-18-25)43-21-26(27(36)44-31(3,4)5)35-30(39)45-32(6,7)8/h9-18,22-23,26H,19-21H2,1-8H3,(H,33,37)(H,34,38)(H,35,39)
InChIKeyOMYOGUVEVRFPEH-UHFFFAOYSA-N
MW695.70 g/mol
LogP5.92
Rot. Bonds15

About tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162514704) has the molecular formula C32H46N3O12P and a molecular weight of 695.70 g/mol. Its IUPAC name is tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162514704
Molecular FormulaC32H46N3O12P
Molecular Weight695.70 g/mol
Exact Mass695.28
IUPAC Nametert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OCc1ccccc1)OP(=O)(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H46N3O12P/c1-22(33-28(37)41-19-24-15-11-9-12-16-24)46-48(40,47-23(2)34-29(38)42-20-25-17-13-10-14-18-25)43-21-26(27(36)44-31(3,4)5)35-30(39)45-32(6,7)8/h9-18,22-23,26H,19-21H2,1-8H3,(H,33,37)(H,34,38)(H,35,39)
InChIKeyOMYOGUVEVRFPEH-UHFFFAOYSA-N
XLogP5.92
TPSA186.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162514704) is tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OCc1ccccc1)OP(=O)(OCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OMYOGUVEVRFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N3O12P/c1-22(33-28(37)41-19-24-15-11-9-12-16-24)46-48(40,47-23(2)34-29(38)42-20-25-17-13-10-14-18-25)43-21-26(27(36)44-31(3,4)5)35-30(39)45-32(6,7)8/h9-18,22-23,26H,19-21H2,1-8H3,(H,33,37)(H,34,38)(H,35,39).
What are the key properties of tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 695.70 g/mol, XLogP of 5.92, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162514704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).