ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

C20H26BrN3O6 — CID 150942095

IUPACethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC2CC(Br)=NO2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H26BrN3O6/c1-5-28-18(26)12-6-8-13(9-7-12)22-17(25)15(10-14-11-16(21)24-30-14)23-19(27)29-20(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyLIGRNDYIAPKTQQ-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.58
Rot. Bonds7

About ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (PubChem CID 150942095) has the molecular formula C20H26BrN3O6 and a molecular weight of 484.35 g/mol. Its IUPAC name is ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
PubChem CID150942095
Molecular FormulaC20H26BrN3O6
Molecular Weight484.35 g/mol
Exact Mass483.10
IUPAC Nameethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC2CC(Br)=NO2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H26BrN3O6/c1-5-28-18(26)12-6-8-13(9-7-12)22-17(25)15(10-14-11-16(21)24-30-14)23-19(27)29-20(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyLIGRNDYIAPKTQQ-UHFFFAOYSA-N
XLogP3.58
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate
CID 18641985
ethyl (5S)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 11508432
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate
CID 6453882
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 57046395
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (CID 150942095) is ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC2CC(Br)=NO2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The InChIKey is LIGRNDYIAPKTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O6/c1-5-28-18(26)12-6-8-13(9-7-12)22-17(25)15(10-14-11-16(21)24-30-14)23-19(27)29-20(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,22,25)(H,23,27).
What are the key properties of ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate has a molecular weight of 484.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 150942095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).