benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate

C16H20BrN3O5 — CID 18638248

IUPACbenzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
SMILESC[C@@H](O)[C@H](N)C(=O)N(CC1CC(Br)=NO1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20BrN3O5/c1-10(21)14(18)15(22)20(8-12-7-13(17)19-25-12)16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12,14,21H,7-9,18H2,1H3/t10-,12?,14+/m1/s1
InChIKeyUVYXTIYMQIKDQM-HDDSUISISA-N
MW414.26 g/mol
LogP1.36
Rot. Bonds6

About benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate

benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 18638248) has the molecular formula C16H20BrN3O5 and a molecular weight of 414.26 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
PubChem CID18638248
Molecular FormulaC16H20BrN3O5
Molecular Weight414.26 g/mol
Exact Mass413.06
IUPAC Namebenzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
SMILESC[C@@H](O)[C@H](N)C(=O)N(CC1CC(Br)=NO1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20BrN3O5/c1-10(21)14(18)15(22)20(8-12-7-13(17)19-25-12)16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12,14,21H,7-9,18H2,1H3/t10-,12?,14+/m1/s1
InChIKeyUVYXTIYMQIKDQM-HDDSUISISA-N
XLogP1.36
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate (CID 18638248) is benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate is C[C@@H](O)[C@H](N)C(=O)N(CC1CC(Br)=NO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?
The InChIKey is UVYXTIYMQIKDQM-HDDSUISISA-N. The full InChI is InChI=1S/C16H20BrN3O5/c1-10(21)14(18)15(22)20(8-12-7-13(17)19-25-12)16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12,14,21H,7-9,18H2,1H3/t10-,12?,14+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?
benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 414.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 18638248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).