[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate

C18H27NO4 — CID 154715058

IUPAC[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CC(NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H27NO4/c1-12-7-9-15(10-8-12)16(11-13(2)22-14(3)20)19-17(21)23-18(4,5)6/h7-10,13,16H,11H2,1-6H3,(H,19,21)/t13-,16?/m1/s1
InChIKeyMOOHVESGSSXRJT-JBZHPUCOSA-N
MW321.42 g/mol
LogP3.90
Rot. Bonds5

About [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate

[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate (PubChem CID 154715058) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate
PubChem CID154715058
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CC(NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H27NO4/c1-12-7-9-15(10-8-12)16(11-13(2)22-14(3)20)19-17(21)23-18(4,5)6/h7-10,13,16H,11H2,1-6H3,(H,19,21)/t13-,16?/m1/s1
InChIKeyMOOHVESGSSXRJT-JBZHPUCOSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate (CID 154715058) is [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate is CC(=O)O[C@H](C)CC(NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate?
The InChIKey is MOOHVESGSSXRJT-JBZHPUCOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12-7-9-15(10-8-12)16(11-13(2)22-14(3)20)19-17(21)23-18(4,5)6/h7-10,13,16H,11H2,1-6H3,(H,19,21)/t13-,16?/m1/s1.
What are the key properties of [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate?
[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate has a molecular weight of 321.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate is sourced from PubChem (CID 154715058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).