methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

C19H24N2O5 — CID 129028983

IUPACmethyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1cc(NC(C)=O)c(C#CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C19H24N2O5/c1-12-10-14(8-7-9-20-18(24)26-19(3,4)5)16(21-13(2)22)11-15(12)17(23)25-6/h10-11H,9H2,1-6H3,(H,20,24)(H,21,22)
InChIKeyZZZYRFAZIXYNHF-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.62
Rot. Bonds3

About methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate

methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (PubChem CID 129028983) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
PubChem CID129028983
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1cc(NC(C)=O)c(C#CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C19H24N2O5/c1-12-10-14(8-7-9-20-18(24)26-19(3,4)5)16(21-13(2)22)11-15(12)17(23)25-6/h10-11H,9H2,1-6H3,(H,20,24)(H,21,22)
InChIKeyZZZYRFAZIXYNHF-UHFFFAOYSA-N
XLogP2.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate with MolForge

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Related Compounds

methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938743
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938662
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
CID 164789152
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The IUPAC name of methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate (CID 129028983) is methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is COC(=O)c1cc(NC(C)=O)c(C#CCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
The InChIKey is ZZZYRFAZIXYNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-12-10-14(8-7-9-20-18(24)26-19(3,4)5)16(21-13(2)22)11-15(12)17(23)25-6/h10-11H,9H2,1-6H3,(H,20,24)(H,21,22).
What are the key properties of methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate?
methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate is sourced from PubChem (CID 129028983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).