(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

C15H15BrN2O3 — CID 81495580

IUPAC(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(Br)c1O
InChIInChI=1S/C15H15BrN2O3/c16-11-2-1-3-13(14(11)20)18-15(21)12(17)8-9-4-6-10(19)7-5-9/h1-7,12,19-20H,8,17H2,(H,18,21)/t12-/m0/s1
InChIKeyKBAKOSYMMZRTOA-LBPRGKRZSA-N
MW351.20 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 81495580) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
PubChem CID81495580
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(Br)c1O
InChIInChI=1S/C15H15BrN2O3/c16-11-2-1-3-13(14(11)20)18-15(21)12(17)8-9-4-6-10(19)7-5-9/h1-7,12,19-20H,8,17H2,(H,18,21)/t12-/m0/s1
InChIKeyKBAKOSYMMZRTOA-LBPRGKRZSA-N
XLogP2.37
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2-bromo-3-chlorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 103479342
(2R)-2-amino-N-(2,4-dibromophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904807
(2S)-2-amino-N-(2-ethylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61149131
(2S)-2-amino-N-(3-chloro-2-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 61148914
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-phenylpropanamide
CID 79602874
(2S)-2-amino-N-(5-bromo-2-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 61154211
(2R)-2-amino-N-(4-bromo-2-chlorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904692
2-amino-N-(2,6-dichlorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 77067964
(2R)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)propanamide
CID 104904818
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-bromo-2-hydroxybenzaldehyde
CID 88841213
(2R)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3,3-dimethylbutanamide
CID 103930341
2-amino-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76891904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide (CID 81495580) is (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(Br)c1O.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is KBAKOSYMMZRTOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-11-2-1-3-13(14(11)20)18-15(21)12(17)8-9-4-6-10(19)7-5-9/h1-7,12,19-20H,8,17H2,(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 351.20 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-bromo-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 81495580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).