2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride

C12H15BrClNO3 — CID 171256207

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
SMILESC=C(C)C[C@H](N)c1c(C(=O)O)ccc(Br)c1O.Cl
InChIInChI=1S/C12H14BrNO3.ClH/c1-6(2)5-9(14)10-7(12(16)17)3-4-8(13)11(10)15;/h3-4,9,15H,1,5,14H2,2H3,(H,16,17);1H/t9-;/m0./s1
InChIKeyRLNYQDWGAIGWOB-FVGYRXGTSA-N
MW336.61 g/mol
LogP3.24
Rot. Bonds4

About 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride

2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride (PubChem CID 171256207) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
PubChem CID171256207
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
SMILESC=C(C)C[C@H](N)c1c(C(=O)O)ccc(Br)c1O.Cl
InChIInChI=1S/C12H14BrNO3.ClH/c1-6(2)5-9(14)10-7(12(16)17)3-4-8(13)11(10)15;/h3-4,9,15H,1,5,14H2,2H3,(H,16,17);1H/t9-;/m0./s1
InChIKeyRLNYQDWGAIGWOB-FVGYRXGTSA-N
XLogP3.24
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
CID 131421519
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171259527
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
CID 171258179

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride (CID 171256207) is 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride is C=C(C)C[C@H](N)c1c(C(=O)O)ccc(Br)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
The InChIKey is RLNYQDWGAIGWOB-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/c1-6(2)5-9(14)10-7(12(16)17)3-4-8(13)11(10)15;/h3-4,9,15H,1,5,14H2,2H3,(H,16,17);1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171256207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).