methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate

C19H28N2O5 — CID 31840944

IUPACmethyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-15-11-9-14(10-12-15)17(23)20-13-7-5-6-8-16(22)25-4/h9-12H,5-8,13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyORNANSFNBDKLEF-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.50
Rot. Bonds8

About methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate

methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate (PubChem CID 31840944) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
PubChem CID31840944
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namemethyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-15-11-9-14(10-12-15)17(23)20-13-7-5-6-8-16(22)25-4/h9-12H,5-8,13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyORNANSFNBDKLEF-UHFFFAOYSA-N
XLogP3.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate with MolForge

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Related Compounds

tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
tert-butyl N-[4-(2-methylsulfanylethylcarbamoyl)phenyl]carbamate
CID 60666349
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
tert-butyl N-[4-[(4-formamidobenzoyl)amino]butyl]carbamate
CID 166946744
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
methyl 6-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]hexanoate
CID 102334177
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-[4-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9224948

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate (CID 31840944) is methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate?
The InChIKey is ORNANSFNBDKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-15-11-9-14(10-12-15)17(23)20-13-7-5-6-8-16(22)25-4/h9-12H,5-8,13H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate?
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate has a molecular weight of 364.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate is sourced from PubChem (CID 31840944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).