(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid

C12H15N3O4S — CID 104934882

IUPAC(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1c[nH]c2ncccc12)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-2-4-9(12(16)17)15-20(18,19)10-7-14-11-8(10)5-3-6-13-11/h3,5-7,9,15H,2,4H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyIHEJOBCQNIZOBU-VIFPVBQESA-N
MW297.34 g/mol
LogP1.09
Rot. Bonds6

About (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid

(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid (PubChem CID 104934882) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
PubChem CID104934882
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1c[nH]c2ncccc12)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-2-4-9(12(16)17)15-20(18,19)10-7-14-11-8(10)5-3-6-13-11/h3,5-7,9,15H,2,4H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyIHEJOBCQNIZOBU-VIFPVBQESA-N
XLogP1.09
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 61169045
(2R)-2-(pyridin-3-ylsulfonylamino)pentanoic acid
CID 104935414
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
N-(3-aminobutyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 55169893
(2R)-4-hydroxy-2-(quinolin-5-ylsulfonylamino)butanoic acid
CID 104933783
N-(4-propylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 142393211
(2S)-4-hydroxy-2-(quinolin-5-ylsulfonylamino)butanoic acid
CID 104934981
(2S)-2-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoic acid
CID 107144955
N-(2-amino-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 115303409
2-[(8-methylquinolin-5-yl)sulfonylamino]butanoic acid
CID 104773542
(2R)-2-[(8-methylquinolin-5-yl)sulfonylamino]butanoic acid
CID 103862690
2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid
CID 167928831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
The IUPAC name of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid (CID 104934882) is (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid is CCC[C@H](NS(=O)(=O)c1c[nH]c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
The InChIKey is IHEJOBCQNIZOBU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-2-4-9(12(16)17)15-20(18,19)10-7-14-11-8(10)5-3-6-13-11/h3,5-7,9,15H,2,4H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid has a molecular weight of 297.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid is sourced from PubChem (CID 104934882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).