tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C19H28BrNO4 — CID 139886086

IUPACtert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H28BrNO4/c1-12(24-18(2,3)4)15(21-17(23)25-19(5,6)7)16(22)13-8-10-14(20)11-9-13/h8-12,15H,1-7H3,(H,21,23)/t12-,15+/m1/s1
InChIKeySHZPTAJZVYEPAW-DOMZBBRYSA-N
MW414.34 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 139886086) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
PubChem CID139886086
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Nametert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H28BrNO4/c1-12(24-18(2,3)4)15(21-17(23)25-19(5,6)7)16(22)13-8-10-14(20)11-9-13/h8-12,15H,1-7H3,(H,21,23)/t12-,15+/m1/s1
InChIKeySHZPTAJZVYEPAW-DOMZBBRYSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetic acid
CID 18393868
1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]propan-1-one
CID 43800354
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate
CID 146780831
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 139886086) is tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The InChIKey is SHZPTAJZVYEPAW-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H28BrNO4/c1-12(24-18(2,3)4)15(21-17(23)25-19(5,6)7)16(22)13-8-10-14(20)11-9-13/h8-12,15H,1-7H3,(H,21,23)/t12-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 414.34 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139886086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).