(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid

C14H16N2O4S — CID 79009316

IUPAC(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-9(2)13(14(17)18)16-21(19,20)12-5-3-4-10-8-15-7-6-11(10)12/h3-9,13,16H,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyCHSCSWBWGATJCP-CYBMUJFWSA-N
MW308.36 g/mol
LogP1.62
Rot. Bonds5

About (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid

(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid (PubChem CID 79009316) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
PubChem CID79009316
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-9(2)13(14(17)18)16-21(19,20)12-5-3-4-10-8-15-7-6-11(10)12/h3-9,13,16H,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyCHSCSWBWGATJCP-CYBMUJFWSA-N
XLogP1.62
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534
(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
CID 22876291
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid (CID 79009316) is (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O.
What is the InChIKey of (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is CHSCSWBWGATJCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(2)13(14(17)18)16-21(19,20)12-5-3-4-10-8-15-7-6-11(10)12/h3-9,13,16H,1-2H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid?
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79009316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).