2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride

C12H18Cl2N2O5 — CID 75110755

IUPAC2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride
SMILESCl.Cl.NC(CC1=CC(=O)N=C2C=CC=CC12)C(=O)O.O.O
InChIInChI=1S/C12H12N2O3.2ClH.2H2O/c13-9(12(16)17)5-7-6-11(15)14-10-4-2-1-3-8(7)10;;;;/h1-4,6,8-9H,5,13H2,(H,16,17);2*1H;2*1H2
InChIKeyLLMOVQPTSFBGDB-UHFFFAOYSA-N
MW341.19 g/mol
LogP-0.37
Rot. Bonds3

About 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride

2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride (PubChem CID 75110755) has the molecular formula C12H18Cl2N2O5 and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride
PubChem CID75110755
Molecular FormulaC12H18Cl2N2O5
Molecular Weight341.19 g/mol
Exact Mass340.06
IUPAC Name2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride
SMILESCl.Cl.NC(CC1=CC(=O)N=C2C=CC=CC12)C(=O)O.O.O
InChIInChI=1S/C12H12N2O3.2ClH.2H2O/c13-9(12(16)17)5-7-6-11(15)14-10-4-2-1-3-8(7)10;;;;/h1-4,6,8-9H,5,13H2,(H,16,17);2*1H;2*1H2
InChIKeyLLMOVQPTSFBGDB-UHFFFAOYSA-N
XLogP-0.37
TPSA155.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;hydrochloride
CID 72990963
4-bromo-4aH-quinolin-2-one
CID 71303285
(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
CID 89338685
(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione
CID 70268504
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)propanoic acid
CID 149153499
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
CID 72824698
CID 72824698

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride?
The IUPAC name of 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride (CID 75110755) is 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride.
What is the SMILES notation for 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride?
The canonical SMILES for 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride is Cl.Cl.NC(CC1=CC(=O)N=C2C=CC=CC12)C(=O)O.O.O.
What is the InChIKey of 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride?
The InChIKey is LLMOVQPTSFBGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.2ClH.2H2O/c13-9(12(16)17)5-7-6-11(15)14-10-4-2-1-3-8(7)10;;;;/h1-4,6,8-9H,5,13H2,(H,16,17);2*1H;2*1H2.
What are the key properties of 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride?
2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride has a molecular weight of 341.19 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-oxo-4aH-quinolin-4-yl)propanoic acid;dihydrate;dihydrochloride is sourced from PubChem (CID 75110755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).