(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid

C10H12BrNO3 — CID 102222171

IUPAC(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C10H12BrNO3/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13/h2-4,6,12-13H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyKEGXSPNJWVHFRW-LURJTMIESA-N
MW274.11 g/mol
LogP1.72
Rot. Bonds4

About (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid

(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid (PubChem CID 102222171) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
PubChem CID102222171
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C10H12BrNO3/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13/h2-4,6,12-13H,5H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyKEGXSPNJWVHFRW-LURJTMIESA-N
XLogP1.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 107738006
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid
CID 141168192
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid (CID 102222171) is (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid is C[C@H](NCc1cc(Br)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid?
The InChIKey is KEGXSPNJWVHFRW-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-6(10(14)15)12-5-7-4-8(11)2-3-9(7)13/h2-4,6,12-13H,5H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid?
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid has a molecular weight of 274.11 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 102222171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).