tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate

C17H25BrN2O4 — CID 155707526

IUPACtert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COCc1ccccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)20-13(8-9-15(19)21)11-23-10-12-6-4-5-7-14(12)18/h4-7,13H,8-11H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyGVKXLFLNJIZGDB-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.12
Rot. Bonds8

About tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 155707526) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
PubChem CID155707526
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Nametert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COCc1ccccc1Br
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)20-13(8-9-15(19)21)11-23-10-12-6-4-5-7-14(12)18/h4-7,13H,8-11H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyGVKXLFLNJIZGDB-UHFFFAOYSA-N
XLogP3.12
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate
CID 77432172
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
10-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]decanoic acid
CID 155189688
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23256080
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate (CID 155707526) is tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC(N)=O)COCc1ccccc1Br.
What is the InChIKey of tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate?
The InChIKey is GVKXLFLNJIZGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)20-13(8-9-15(19)21)11-23-10-12-6-4-5-7-14(12)18/h4-7,13H,8-11H2,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 401.30 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155707526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).