benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate

C26H32FNO6 — CID 138964430

IUPACbenzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate
SMILESCC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32FNO6/c1-19(2)16-26(27,22(29)32-17-20-12-8-6-9-13-20)28(24(31)34-25(3,4)5)23(30)33-18-21-14-10-7-11-15-21/h6-15,19H,16-18H2,1-5H3
InChIKeyQGZKVYUJMRYOKA-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.02
Rot. Bonds8

About benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate

benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate (PubChem CID 138964430) has the molecular formula C26H32FNO6 and a molecular weight of 473.54 g/mol. Its IUPAC name is benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate
PubChem CID138964430
Molecular FormulaC26H32FNO6
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Namebenzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate
SMILESCC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32FNO6/c1-19(2)16-26(27,22(29)32-17-20-12-8-6-9-13-20)28(24(31)34-25(3,4)5)23(30)33-18-21-14-10-7-11-15-21/h6-15,19H,16-18H2,1-5H3
InChIKeyQGZKVYUJMRYOKA-UHFFFAOYSA-N
XLogP6.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate?
The IUPAC name of benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate (CID 138964430) is benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate?
The canonical SMILES for benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate is CC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate?
The InChIKey is QGZKVYUJMRYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO6/c1-19(2)16-26(27,22(29)32-17-20-12-8-6-9-13-20)28(24(31)34-25(3,4)5)23(30)33-18-21-14-10-7-11-15-21/h6-15,19H,16-18H2,1-5H3.
What are the key properties of benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate?
benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate has a molecular weight of 473.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate is sourced from PubChem (CID 138964430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).