(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid

C14H16N2O4S — CID 104935427

IUPAC(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
SMILESCCC[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-2-4-12(14(17)18)16-21(19,20)13-6-3-5-10-9-15-8-7-11(10)13/h3,5-9,12,16H,2,4H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyBEMCEKRMLNFHGH-GFCCVEGCSA-N
MW308.36 g/mol
LogP1.77
Rot. Bonds6

About (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid

(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid (PubChem CID 104935427) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
PubChem CID104935427
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
SMILESCCC[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-2-4-12(14(17)18)16-21(19,20)13-6-3-5-10-9-15-8-7-11(10)13/h3,5-9,12,16H,2,4H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyBEMCEKRMLNFHGH-GFCCVEGCSA-N
XLogP1.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300
(2R)-2-(pyridin-3-ylsulfonylamino)pentanoic acid
CID 104935414
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
CID 70087930
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 104934882
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534
2-(naphthalen-1-ylsulfonylamino)-N-(1-phenylethyl)pentanamide
CID 42703154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid?
The IUPAC name of (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid (CID 104935427) is (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid is CCC[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O.
What is the InChIKey of (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid?
The InChIKey is BEMCEKRMLNFHGH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-4-12(14(17)18)16-21(19,20)13-6-3-5-10-9-15-8-7-11(10)13/h3,5-9,12,16H,2,4H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid?
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.77, 6 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)pentanoic acid is sourced from PubChem (CID 104935427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).