[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H27N3O6 — CID 8949188

IUPAC[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27N3O6/c1-19(2,3)28-18(26)21-10-6-9-16(24)27-12-15(23)22-14-8-5-7-13(11-14)17(25)20-4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyYPEGFJHMGOKDBD-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.83
Rot. Bonds8

About [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8949188) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8949188
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27N3O6/c1-19(2,3)28-18(26)21-10-6-9-16(24)27-12-15(23)22-14-8-5-7-13(11-14)17(25)20-4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyYPEGFJHMGOKDBD-UHFFFAOYSA-N
XLogP1.83
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946868
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735218
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734350
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 9200314
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734144
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840
N-methyl-3-[4-(methylamino)butanoylamino]benzamide
CID 61259505
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 35051099

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8949188) is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CNC(=O)c1cccc(NC(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is YPEGFJHMGOKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-19(2,3)28-18(26)21-10-6-9-16(24)27-12-15(23)22-14-8-5-7-13(11-14)17(25)20-4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,25)(H,21,26)(H,22,23).
What are the key properties of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 393.44 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8949188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).