(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride

C12H12BrCl2FN2O2 — CID 146566758

IUPAC(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cc(F)c(Br)c2ncccc12)C(=O)O
InChIInChI=1S/C12H10BrFN2O2.2ClH/c13-10-8(14)4-6(5-9(15)12(17)18)7-2-1-3-16-11(7)10;;/h1-4,9H,5,15H2,(H,17,18);2*1H/t9-;;/m0../s1
InChIKeyIWLYXSKXZCNVDQ-WWPIYYJJSA-N
MW386.05 g/mol
LogP2.93
Rot. Bonds3

About (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride

(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride (PubChem CID 146566758) has the molecular formula C12H12BrCl2FN2O2 and a molecular weight of 386.05 g/mol. Its IUPAC name is (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride
PubChem CID146566758
Molecular FormulaC12H12BrCl2FN2O2
Molecular Weight386.05 g/mol
Exact Mass383.94
IUPAC Name(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cc(F)c(Br)c2ncccc12)C(=O)O
InChIInChI=1S/C12H10BrFN2O2.2ClH/c13-10-8(14)4-6(5-9(15)12(17)18)7-2-1-3-16-11(7)10;;/h1-4,9H,5,15H2,(H,17,18);2*1H/t9-;;/m0../s1
InChIKeyIWLYXSKXZCNVDQ-WWPIYYJJSA-N
XLogP2.93
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.05
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride 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-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid
CID 146566823
2-amino-3-(8-hydroxyquinolin-5-yl)propanoic acid;dihydrochloride
CID 154727412
2-amino-3-[2-(difluoromethyl)-3-pyridinyl]propanoic acid
CID 84681612
2-amino-3-furo[2,3-b]pyridin-3-ylpropanoic acid
CID 84778964
2-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 22326364
2-amino-3-(8-bromo-3-fluoroquinolin-5-yl)propanoic acid
CID 146566840
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-amino-3-(2-quinolin-5-ylphenyl)propanoic acid
CID 154976329
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
(2R)-2-amino-3-(2,6-difluoro-3-pyridinyl)propanoic acid;dihydrochloride
CID 162344224
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride (CID 146566758) is (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride is Cl.Cl.N[C@@H](Cc1cc(F)c(Br)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride?
The InChIKey is IWLYXSKXZCNVDQ-WWPIYYJJSA-N. The full InChI is InChI=1S/C12H10BrFN2O2.2ClH/c13-10-8(14)4-6(5-9(15)12(17)18)7-2-1-3-16-11(7)10;;/h1-4,9H,5,15H2,(H,17,18);2*1H/t9-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride?
(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride has a molecular weight of 386.05 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 146566758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).