[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C18H24N2O6 — CID 167044233

IUPAC[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCCCC(=O)N(C=O)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24N2O6/c1-5-6-15(22)20(12-21)26-16(23)14-9-7-13(8-10-14)11-19-17(24)25-18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,19,24)
InChIKeyFSPMERRLIILKRA-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.57
Rot. Bonds6

About [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 167044233) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID167044233
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCCCC(=O)N(C=O)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24N2O6/c1-5-6-15(22)20(12-21)26-16(23)14-9-7-13(8-10-14)11-19-17(24)25-18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,19,24)
InChIKeyFSPMERRLIILKRA-UHFFFAOYSA-N
XLogP2.57
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 167044233) is [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CCCC(=O)N(C=O)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is FSPMERRLIILKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-5-6-15(22)20(12-21)26-16(23)14-9-7-13(8-10-14)11-19-17(24)25-18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,19,24).
What are the key properties of [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 167044233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).