tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H27BrN4O5 — CID 14699270

IUPACtert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CN)[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C20H27BrN4O5/c1-20(2,3)29-19(28)25(17(26)11-22)15(9-13-7-5-4-6-8-13)18(27)23-12-14-10-16(21)24-30-14/h4-8,14-15H,9-12,22H2,1-3H3,(H,23,27)/t14?,15-/m0/s1
InChIKeyROUWMOGSVMFYFG-LOACHALJSA-N
MW483.36 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14699270) has the molecular formula C20H27BrN4O5 and a molecular weight of 483.36 g/mol. Its IUPAC name is tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID14699270
Molecular FormulaC20H27BrN4O5
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Nametert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CN)[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C20H27BrN4O5/c1-20(2,3)29-19(28)25(17(26)11-22)15(9-13-7-5-4-6-8-13)18(27)23-12-14-10-16(21)24-30-14/h4-8,14-15H,9-12,22H2,1-3H3,(H,23,27)/t14?,15-/m0/s1
InChIKeyROUWMOGSVMFYFG-LOACHALJSA-N
XLogP1.93
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14699270) is tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)CN)[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1.
What is the InChIKey of tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ROUWMOGSVMFYFG-LOACHALJSA-N. The full InChI is InChI=1S/C20H27BrN4O5/c1-20(2,3)29-19(28)25(17(26)11-22)15(9-13-7-5-4-6-8-13)18(27)23-12-14-10-16(21)24-30-14/h4-8,14-15H,9-12,22H2,1-3H3,(H,23,27)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 483.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14699270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).