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

C15H18BrN3O4 — CID 18641985

IUPACethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](N)CC2CC(Br)=NO2)cc1
InChIInChI=1S/C15H18BrN3O4/c1-2-22-15(21)9-3-5-10(6-4-9)18-14(20)12(17)7-11-8-13(16)19-23-11/h3-6,11-12H,2,7-8,17H2,1H3,(H,18,20)/t11?,12-/m0/s1
InChIKeySOTBLOHDYWTCEV-KIYNQFGBSA-N
MW384.23 g/mol
LogP2.02
Rot. Bonds6

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

ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate (PubChem CID 18641985) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate
PubChem CID18641985
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nameethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](N)CC2CC(Br)=NO2)cc1
InChIInChI=1S/C15H18BrN3O4/c1-2-22-15(21)9-3-5-10(6-4-9)18-14(20)12(17)7-11-8-13(16)19-23-11/h3-6,11-12H,2,7-8,17H2,1H3,(H,18,20)/t11?,12-/m0/s1
InChIKeySOTBLOHDYWTCEV-KIYNQFGBSA-N
XLogP2.02
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate (CID 18641985) is ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](N)CC2CC(Br)=NO2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate?
The InChIKey is SOTBLOHDYWTCEV-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-2-22-15(21)9-3-5-10(6-4-9)18-14(20)12(17)7-11-8-13(16)19-23-11/h3-6,11-12H,2,7-8,17H2,1H3,(H,18,20)/t11?,12-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate has a molecular weight of 384.23 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-amino-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 18641985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).