3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride

C12H17BrClNO4 — CID 171257996

IUPAC3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1c(Br)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C12H16BrNO4.ClH/c1-12(2,5-15)10(14)8-7(13)4-3-6(9(8)16)11(17)18;/h3-4,10,15-16H,5,14H2,1-2H3,(H,17,18);1H/t10-;/m0./s1
InChIKeyBRIZEKSDHBQKDY-PPHPATTJSA-N
MW354.63 g/mol
LogP2.29
Rot. Bonds4

About 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171257996) has the molecular formula C12H17BrClNO4 and a molecular weight of 354.63 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171257996
Molecular FormulaC12H17BrClNO4
Molecular Weight354.63 g/mol
Exact Mass353.00
IUPAC Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1c(Br)ccc(C(=O)O)c1O.Cl
InChIInChI=1S/C12H16BrNO4.ClH/c1-12(2,5-15)10(14)8-7(13)4-3-6(9(8)16)11(17)18;/h3-4,10,15-16H,5,14H2,1-2H3,(H,17,18);1H/t10-;/m0./s1
InChIKeyBRIZEKSDHBQKDY-PPHPATTJSA-N
XLogP2.29
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
CID 171253088
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254623
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171257996) is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is CC(C)(CO)[C@@H](N)c1c(Br)ccc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is BRIZEKSDHBQKDY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16BrNO4.ClH/c1-12(2,5-15)10(14)8-7(13)4-3-6(9(8)16)11(17)18;/h3-4,10,15-16H,5,14H2,1-2H3,(H,17,18);1H/t10-;/m0./s1.
What are the key properties of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 354.63 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171257996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).