tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C18H26BrNO5 — CID 68550229

IUPACtert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NC(=O)c1ccc(Br)cc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO5/c1-17(2,3)24-10-13(16(23)25-18(4,5)6)20-15(22)12-8-7-11(19)9-14(12)21/h7-9,13,21H,10H2,1-6H3,(H,20,22)
InChIKeyQCEPFUCYDPXLQL-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 68550229) has the molecular formula C18H26BrNO5 and a molecular weight of 416.31 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID68550229
Molecular FormulaC18H26BrNO5
Molecular Weight416.31 g/mol
Exact Mass415.10
IUPAC Nametert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NC(=O)c1ccc(Br)cc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrNO5/c1-17(2,3)24-10-13(16(23)25-18(4,5)6)20-15(22)12-8-7-11(19)9-14(12)21/h7-9,13,21H,10H2,1-6H3,(H,20,22)
InChIKeyQCEPFUCYDPXLQL-UHFFFAOYSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-butan-2-yl-2-hydroxybenzamide
CID 47435868
4-bromo-2-hydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110103
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
tert-butyl (2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096152
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
4-bromo-2-hydroxy-N-(2-propan-2-yloxyethyl)benzamide
CID 113429309
tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate
CID 89092355
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
4-bromo-2-hydroxy-N-octan-2-ylbenzamide
CID 55223939
4-bromo-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 103110775
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
CID 4985253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 68550229) is tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OCC(NC(=O)c1ccc(Br)cc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is QCEPFUCYDPXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO5/c1-17(2,3)24-10-13(16(23)25-18(4,5)6)20-15(22)12-8-7-11(19)9-14(12)21/h7-9,13,21H,10H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 416.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 68550229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).