2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid

C16H16BrNO3 — CID 174548284

IUPAC2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Br)Cc1ccccc1O
InChIInChI=1S/C16H16BrNO3/c17-18(11-13-8-4-5-9-15(13)19)14(16(20)21)10-12-6-2-1-3-7-12/h1-9,14,19H,10-11H2,(H,20,21)
InChIKeyXMXGOCOAEASVMI-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.20
Rot. Bonds6

About 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid

2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 174548284) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID174548284
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Br)Cc1ccccc1O
InChIInChI=1S/C16H16BrNO3/c17-18(11-13-8-4-5-9-15(13)19)14(16(20)21)10-12-6-2-1-3-7-12/h1-9,14,19H,10-11H2,(H,20,21)
InChIKeyXMXGOCOAEASVMI-UHFFFAOYSA-N
XLogP3.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
CID 160513351
CID 160513351
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
2-[2-[(1-carboxy-2-hydroxyethyl)-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid
CID 19800414
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid (CID 174548284) is 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(Br)Cc1ccccc1O.
What is the InChIKey of 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is XMXGOCOAEASVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-18(11-13-8-4-5-9-15(13)19)14(16(20)21)10-12-6-2-1-3-7-12/h1-9,14,19H,10-11H2,(H,20,21).
What are the key properties of 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid?
2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 350.21 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174548284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).