methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate

C22H33N3O6 — CID 135068679

IUPACmethyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(C)=O)C(CNC(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-14(26)25(16-12-10-9-11-15(16)19(28)30-8)17(18(27)24-21(2,3)4)13-23-20(29)31-22(5,6)7/h9-12,17H,13H2,1-8H3,(H,23,29)(H,24,27)
InChIKeyFCLXVDMUOCCYPY-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate

methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate (PubChem CID 135068679) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate
PubChem CID135068679
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Namemethyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(C)=O)C(CNC(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-14(26)25(16-12-10-9-11-15(16)19(28)30-8)17(18(27)24-21(2,3)4)13-23-20(29)31-22(5,6)7/h9-12,17H,13H2,1-8H3,(H,23,29)(H,24,27)
InChIKeyFCLXVDMUOCCYPY-UHFFFAOYSA-N
XLogP2.63
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate (CID 135068679) is methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate is COC(=O)c1ccccc1N(C(C)=O)C(CNC(=O)OC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate?
The InChIKey is FCLXVDMUOCCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-14(26)25(16-12-10-9-11-15(16)19(28)30-8)17(18(27)24-21(2,3)4)13-23-20(29)31-22(5,6)7/h9-12,17H,13H2,1-8H3,(H,23,29)(H,24,27).
What are the key properties of methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate?
methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate has a molecular weight of 435.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 135068679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).