tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate

C18H25Cl3N2O4 — CID 4985253

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
SMILESCC(C)(C)OCC(NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25Cl3N2O4/c1-17(2,3)26-9-13(15(24)27-18(4,5)6)22-16(25)23-14-11(20)7-10(19)8-12(14)21/h7-8,13H,9H2,1-6H3,(H2,22,23,25)
InChIKeyJAKRWOVZWYLGJN-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate (PubChem CID 4985253) has the molecular formula C18H25Cl3N2O4 and a molecular weight of 439.77 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
PubChem CID4985253
Molecular FormulaC18H25Cl3N2O4
Molecular Weight439.77 g/mol
Exact Mass438.09
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
SMILESCC(C)(C)OCC(NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25Cl3N2O4/c1-17(2,3)26-9-13(15(24)27-18(4,5)6)22-16(25)23-14-11(20)7-10(19)8-12(14)21/h7-8,13H,9H2,1-6H3,(H2,22,23,25)
InChIKeyJAKRWOVZWYLGJN-UHFFFAOYSA-N
XLogP5.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate with MolForge

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Related Compounds

Methyl 2-[(2,4-dichlorophenyl)carbamoylamino]-2-methylpropanoate
CID 973244
(S)-methyl 2-(3-(2-chlorophenyl)ureido)propanoate
CID 940051
1-(2,4-dichlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94702771
3,4,4-Trifluorobut-3-enyl 2-[(2,4-dichlorophenyl)carbamoylamino]acetate
CID 19595573
2-[(2-Chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(4-Chloro-3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084954
2-[(4-Chloro-2-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086308
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 83077535
4-[(2,6-Dichloro-4-fluorophenyl)carbamoyl]morpholine-3-carboxylic acid
CID 83077664
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 83077848
2-[(2,6-Dichloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 83077851
2-[(2,6-Dichloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 83078456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate (CID 4985253) is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate is CC(C)(C)OCC(NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate?
The InChIKey is JAKRWOVZWYLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl3N2O4/c1-17(2,3)26-9-13(15(24)27-18(4,5)6)22-16(25)23-14-11(20)7-10(19)8-12(14)21/h7-8,13H,9H2,1-6H3,(H2,22,23,25).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate has a molecular weight of 439.77 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 4985253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).