(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid

C15H17BrN2O2 — CID 120510503

IUPAC(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(Br)c2cccnc12)C(=O)O
InChIInChI=1S/C15H17BrN2O2/c1-9(2)13(15(19)20)18-8-10-5-6-12(16)11-4-3-7-17-14(10)11/h3-7,9,13,18H,8H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyLKVQAZPWSGXEGH-ZDUSSCGKSA-N
MW337.22 g/mol
LogP3.20
Rot. Bonds5

About (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid

(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid (PubChem CID 120510503) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
PubChem CID120510503
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(Br)c2cccnc12)C(=O)O
InChIInChI=1S/C15H17BrN2O2/c1-9(2)13(15(19)20)18-8-10-5-6-12(16)11-4-3-7-17-14(10)11/h3-7,9,13,18H,8H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyLKVQAZPWSGXEGH-ZDUSSCGKSA-N
XLogP3.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
N-[(5-bromoquinolin-8-yl)methyl]-1-phenylethanamine
CID 115958942
2-[(5-bromoquinolin-8-yl)methylamino]-N-propylpropanamide
CID 115959136
2-N-[(5-bromoquinolin-8-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 112617830
N-[(5-bromoquinolin-8-yl)methyl]-1-cyclopropylethanamine
CID 112617689
(1R)-N-[(5-bromoquinolin-8-yl)methyl]-1-pyridin-3-ylethanamine
CID 103940764
2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
CID 115960539
(3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779423
(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779424
N-[(5-bromoquinolin-8-yl)methyl]-3-methylbutan-1-amine
CID 112617661
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
N-[(5-bromoquinolin-8-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
CID 115959259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid (CID 120510503) is (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1ccc(Br)c2cccnc12)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is LKVQAZPWSGXEGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(2)13(15(19)20)18-8-10-5-6-12(16)11-4-3-7-17-14(10)11/h3-7,9,13,18H,8H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).