methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate

C17H24N2O5 — CID 9138835

IUPACmethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)18-11-5-6-14(20)19-13-9-7-12(8-10-13)15(21)23-4/h7-10H,5-6,11H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyIZDSWEHGGYZRAQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate (PubChem CID 9138835) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
PubChem CID9138835
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)18-11-5-6-14(20)19-13-9-7-12(8-10-13)15(21)23-4/h7-10H,5-6,11H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyIZDSWEHGGYZRAQ-UHFFFAOYSA-N
XLogP2.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate
CID 118362847
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate?
The IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate (CID 9138835) is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate?
The canonical SMILES for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate?
The InChIKey is IZDSWEHGGYZRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)18-11-5-6-14(20)19-13-9-7-12(8-10-13)15(21)23-4/h7-10H,5-6,11H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate?
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate has a molecular weight of 336.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate is sourced from PubChem (CID 9138835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).