methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

C24H34N2O8 — CID 57093155

IUPACmethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
SMILESCOC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H34N2O8/c1-22(2,3)32-19(28)25-17(15-11-13-16(14-12-15)18(27)31-10)26(20(29)33-23(4,5)6)21(30)34-24(7,8)9/h11-14H,1-10H3
InChIKeyCPJLYWDEHRILQP-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.33
Rot. Bonds2

About methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate (PubChem CID 57093155) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
PubChem CID57093155
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Namemethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
SMILESCOC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H34N2O8/c1-22(2,3)32-19(28)25-17(15-11-13-16(14-12-15)18(27)31-10)26(20(29)33-23(4,5)6)21(30)34-24(7,8)9/h11-14H,1-10H3
InChIKeyCPJLYWDEHRILQP-UHFFFAOYSA-N
XLogP5.33
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 118704844
tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate
CID 173318508
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
CID 70053647

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The IUPAC name of methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate (CID 57093155) is methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate.
What is the SMILES notation for methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The canonical SMILES for methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate is COC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The InChIKey is CPJLYWDEHRILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O8/c1-22(2,3)32-19(28)25-17(15-11-13-16(14-12-15)18(27)31-10)26(20(29)33-23(4,5)6)21(30)34-24(7,8)9/h11-14H,1-10H3.
What are the key properties of methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate has a molecular weight of 478.54 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate is sourced from PubChem (CID 57093155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).