(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride

C9H10BrClFNO2 — CID 53360787

IUPAC(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C9H9BrFNO2.ClH/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKeyQWEDAEHCDXNXFJ-QRPNPIFTSA-N
MW298.54 g/mol
LogP1.96
Rot. Bonds3

About (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride (PubChem CID 53360787) has the molecular formula C9H10BrClFNO2 and a molecular weight of 298.54 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
PubChem CID53360787
Molecular FormulaC9H10BrClFNO2
Molecular Weight298.54 g/mol
Exact Mass296.96
IUPAC Name(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C9H9BrFNO2.ClH/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKeyQWEDAEHCDXNXFJ-QRPNPIFTSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
CID 117499853
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride (CID 53360787) is (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride is Cl.N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride?
The InChIKey is QWEDAEHCDXNXFJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9BrFNO2.ClH/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride has a molecular weight of 298.54 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 53360787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).