(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid

C9H10BrNO3 — CID 130706996

IUPAC(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(O)ccc1Br
InChIInChI=1S/C9H10BrNO3/c10-7-2-1-5(12)3-6(7)8(11)4-9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1
InChIKeyCPWFIZIIWUIHQR-QMMMGPOBSA-N
MW260.09 g/mol
LogP1.63
Rot. Bonds3

About (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid

(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid (PubChem CID 130706996) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
PubChem CID130706996
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(O)ccc1Br
InChIInChI=1S/C9H10BrNO3/c10-7-2-1-5(12)3-6(7)8(11)4-9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1
InChIKeyCPWFIZIIWUIHQR-QMMMGPOBSA-N
XLogP1.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
CID 171223095

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid (CID 130706996) is (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid is N[C@@H](CC(=O)O)c1cc(O)ccc1Br.
What is the InChIKey of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid?
The InChIKey is CPWFIZIIWUIHQR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO3/c10-7-2-1-5(12)3-6(7)8(11)4-9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid?
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid has a molecular weight of 260.09 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 130706996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).