(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid

C18H24N2O2 — CID 167496493

IUPAC(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NCc1cccc2cnccc12)C(=O)O
InChIInChI=1S/C18H24N2O2/c1-18(2,3)9-7-16(17(21)22)20-12-14-6-4-5-13-11-19-10-8-15(13)14/h4-6,8,10-11,16,20H,7,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyFHAIRLDLKPEIAF-INIZCTEOSA-N
MW300.40 g/mol
LogP3.60
Rot. Bonds6

About (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid

(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid (PubChem CID 167496493) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
PubChem CID167496493
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NCc1cccc2cnccc12)C(=O)O
InChIInChI=1S/C18H24N2O2/c1-18(2,3)9-7-16(17(21)22)20-12-14-6-4-5-13-11-19-10-8-15(13)14/h4-6,8,10-11,16,20H,7,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyFHAIRLDLKPEIAF-INIZCTEOSA-N
XLogP3.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
CID 167496449
(2R)-2-[1-(isoquinolin-8-ylmethylamino)ethenyl]-5,5-dimethylhexanoic acid
CID 167496453
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
3-(isoquinolin-5-ylmethylamino)butan-1-ol
CID 83177363
(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
(1R)-N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 81351365
N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 62823520
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
CID 175558789

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid (CID 167496493) is (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NCc1cccc2cnccc12)C(=O)O.
What is the InChIKey of (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid?
The InChIKey is FHAIRLDLKPEIAF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,3)9-7-16(17(21)22)20-12-14-6-4-5-13-11-19-10-8-15(13)14/h4-6,8,10-11,16,20H,7,9,12H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid?
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).