propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C20H29NO6 — CID 70364245

IUPACpropan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCC(=O)OC(CCC(=O)OC(C)C)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO6/c1-14(2)25-17(23)12-13-20(26-15(3)22,16-10-8-7-9-11-16)21-18(24)27-19(4,5)6/h7-11,14H,12-13H2,1-6H3,(H,21,24)
InChIKeyYVTFXGBRVCICLM-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.66
Rot. Bonds7

About propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 70364245) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID70364245
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namepropan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCC(=O)OC(CCC(=O)OC(C)C)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO6/c1-14(2)25-17(23)12-13-20(26-15(3)22,16-10-8-7-9-11-16)21-18(24)27-19(4,5)6/h7-11,14H,12-13H2,1-6H3,(H,21,24)
InChIKeyYVTFXGBRVCICLM-UHFFFAOYSA-N
XLogP3.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 70364245) is propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is CC(=O)OC(CCC(=O)OC(C)C)(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is YVTFXGBRVCICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-14(2)25-17(23)12-13-20(26-15(3)22,16-10-8-7-9-11-16)21-18(24)27-19(4,5)6/h7-11,14H,12-13H2,1-6H3,(H,21,24).
What are the key properties of propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 379.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 70364245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).