3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid

C10H12BrNO4 — CID 171257975

IUPAC3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
SMILESN[C@H](CCO)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C10H12BrNO4/c11-6-2-1-5(10(15)16)9(14)8(6)7(12)3-4-13/h1-2,7,13-14H,3-4,12H2,(H,15,16)/t7-/m1/s1
InChIKeyVBKKKFOBFYSKKI-SSDOTTSWSA-N
MW290.11 g/mol
LogP1.24
Rot. Bonds4

About 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid

3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid (PubChem CID 171257975) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
PubChem CID171257975
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
SMILESN[C@H](CCO)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C10H12BrNO4/c11-6-2-1-5(10(15)16)9(14)8(6)7(12)3-4-13/h1-2,7,13-14H,3-4,12H2,(H,15,16)/t7-/m1/s1
InChIKeyVBKKKFOBFYSKKI-SSDOTTSWSA-N
XLogP1.24
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 51.24
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

3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
(3R)-3-amino-3-(3,6-dibromo-2-fluorophenyl)propan-1-ol
CID 130804227
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-3-chlorophenol
CID 131117949
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254623
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
CID 131421519
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid?
The IUPAC name of 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid (CID 171257975) is 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid is N[C@H](CCO)c1c(Br)ccc(C(=O)O)c1O.
What is the InChIKey of 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid?
The InChIKey is VBKKKFOBFYSKKI-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO4/c11-6-2-1-5(10(15)16)9(14)8(6)7(12)3-4-13/h1-2,7,13-14H,3-4,12H2,(H,15,16)/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid?
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid has a molecular weight of 290.11 g/mol, XLogP of 1.24, 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-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid is sourced from PubChem (CID 171257975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).