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

C12H12N2O4S — CID 54991574

IUPAC(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
SMILESC[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-8(12(15)16)14-19(17,18)11-4-2-3-9-7-13-6-5-10(9)11/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1
InChIKeyXJKBZYMJSOKACE-MRVPVSSYSA-N
MW280.31 g/mol
LogP0.99
Rot. Bonds4

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

(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid (PubChem CID 54991574) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
PubChem CID54991574
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
SMILESC[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-8(12(15)16)14-19(17,18)11-4-2-3-9-7-13-6-5-10(9)11/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1
InChIKeyXJKBZYMJSOKACE-MRVPVSSYSA-N
XLogP0.99
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
CID 22876291
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
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-ylamino)propanoic acid
CID 66172493
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid?
The IUPAC name of (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid (CID 54991574) is (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid is C[C@@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O.
What is the InChIKey of (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid?
The InChIKey is XJKBZYMJSOKACE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-8(12(15)16)14-19(17,18)11-4-2-3-9-7-13-6-5-10(9)11/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid?
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 0.99, 4 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)propanoic acid is sourced from PubChem (CID 54991574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).