cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate

C22H22FN3O6 — CID 171802857

IUPACcyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate
SMILESCOC[C@@H](NC(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)OCC#N
InChIInChI=1S/C22H22FN3O6/c1-30-14-19(21(28)31-11-10-24)26-22(29)32-13-16-4-8-18(9-5-16)25-20(27)12-15-2-6-17(23)7-3-15/h2-9,19H,11-14H2,1H3,(H,25,27)(H,26,29)/t19-/m1/s1
InChIKeyHSSWQAZGPKZRAJ-LJQANCHMSA-N
MW443.43 g/mol
LogP2.31
Rot. Bonds10

About cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate

cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate (PubChem CID 171802857) has the molecular formula C22H22FN3O6 and a molecular weight of 443.43 g/mol. Its IUPAC name is cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate.

Molecular Properties

Compound Namecyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate
PubChem CID171802857
Molecular FormulaC22H22FN3O6
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Namecyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate
SMILESCOC[C@@H](NC(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)OCC#N
InChIInChI=1S/C22H22FN3O6/c1-30-14-19(21(28)31-11-10-24)26-22(29)32-13-16-4-8-18(9-5-16)25-20(27)12-15-2-6-17(23)7-3-15/h2-9,19H,11-14H2,1H3,(H,25,27)(H,26,29)/t19-/m1/s1
InChIKeyHSSWQAZGPKZRAJ-LJQANCHMSA-N
XLogP2.31
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate?
The IUPAC name of cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate (CID 171802857) is cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate.
What is the SMILES notation for cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate?
The canonical SMILES for cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate is COC[C@@H](NC(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate?
The InChIKey is HSSWQAZGPKZRAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O6/c1-30-14-19(21(28)31-11-10-24)26-22(29)32-13-16-4-8-18(9-5-16)25-20(27)12-15-2-6-17(23)7-3-15/h2-9,19H,11-14H2,1H3,(H,25,27)(H,26,29)/t19-/m1/s1.
What are the key properties of cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate?
cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate has a molecular weight of 443.43 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate is sourced from PubChem (CID 171802857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).