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

C18H24BrN3O4 — CID 56613222

IUPAC2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C18H24BrN3O4/c1-12(2)11-25-18(24)21-15(8-13-6-4-3-5-7-13)17(23)20-10-14-9-16(19)22-26-14/h3-7,9,12,14-15,22H,8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14?,15-/m0/s1
InChIKeyUCAWRARWTUIIEZ-LOACHALJSA-N
MW426.31 g/mol
LogP2.24
Rot. Bonds8

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

2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56613222) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID56613222
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Name2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C18H24BrN3O4/c1-12(2)11-25-18(24)21-15(8-13-6-4-3-5-7-13)17(23)20-10-14-9-16(19)22-26-14/h3-7,9,12,14-15,22H,8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14?,15-/m0/s1
InChIKeyUCAWRARWTUIIEZ-LOACHALJSA-N
XLogP2.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-butylcarbamoyl]-2-methyl-propylcarbamoyl}-2-phenyl-ethyl)-carbamic acid ethyl ester
CID 10007647
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-methyl-butanoate
CID 71450441
methyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 67445007
{1-[1-(2-Cyclohexyl-1-formyl-ethylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 15601554
Boc-Phe-Ala-Chg-al
CID 15601556
((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid ethyl ester
CID 44306770
[(S)-1-((S)-1-{[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-ethyl]-methyl-carbamoyl}-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid ethyl ester
CID 44307282
{(R)-1-[(S)-1-((S)-1-Ethylcarbamoyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44330831
{(S)-1-[(S)-1-((S)-1-Ethylcarbamoyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 44330865
tert-butyl N-[(1S)-1-benzyl-2-(3-hydroxypyrrolidin-1-yl)-2-oxo-ethyl]carbamate
CID 468576

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 56613222) is 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UCAWRARWTUIIEZ-LOACHALJSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-12(2)11-25-18(24)21-15(8-13-6-4-3-5-7-13)17(23)20-10-14-9-16(19)22-26-14/h3-7,9,12,14-15,22H,8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14?,15-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 426.31 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56613222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).