methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate

C21H31FN2O5 — CID 76507687

IUPACmethyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(Cc1ccc(F)cc1)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O5/c1-13(2)17(19(26)28-7)24(12-15-8-10-16(22)11-9-15)18(25)14(3)23-20(27)29-21(4,5)6/h8-11,13-14,17H,12H2,1-7H3,(H,23,27)
InChIKeyZOBGFHZTOKHCIS-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate

methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate (PubChem CID 76507687) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
PubChem CID76507687
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Namemethyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(Cc1ccc(F)cc1)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O5/c1-13(2)17(19(26)28-7)24(12-15-8-10-16(22)11-9-15)18(25)14(3)23-20(27)29-21(4,5)6/h8-11,13-14,17H,12H2,1-7H3,(H,23,27)
InChIKeyZOBGFHZTOKHCIS-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate (CID 76507687) is methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate is COC(=O)C(C(C)C)N(Cc1ccc(F)cc1)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
The InChIKey is ZOBGFHZTOKHCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-13(2)17(19(26)28-7)24(12-15-8-10-16(22)11-9-15)18(25)14(3)23-20(27)29-21(4,5)6/h8-11,13-14,17H,12H2,1-7H3,(H,23,27).
What are the key properties of methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate has a molecular weight of 410.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 76507687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).