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

C13H17N3O4S — CID 61169045

IUPAC(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1c[nH]c2ncccc12)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-3-8(2)11(13(17)18)16-21(19,20)10-7-15-12-9(10)5-4-6-14-12/h4-8,11,16H,3H2,1-2H3,(H,14,15)(H,17,18)/t8?,11-/m0/s1
InChIKeyLDTWUYCHVJIOES-LYNSQETBSA-N
MW311.36 g/mol
LogP1.34
Rot. Bonds6

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

(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid (PubChem CID 61169045) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
PubChem CID61169045
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1c[nH]c2ncccc12)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-3-8(2)11(13(17)18)16-21(19,20)10-7-15-12-9(10)5-4-6-14-12/h4-8,11,16H,3H2,1-2H3,(H,14,15)(H,17,18)/t8?,11-/m0/s1
InChIKeyLDTWUYCHVJIOES-LYNSQETBSA-N
XLogP1.34
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 104934882
(2S,3S)-2-[(4-ethoxy-3-pyridinyl)sulfonylamino]-3-methylpentanoic acid
CID 122069871
2-(4-fluorophenoxy)-3-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)propanoic acid
CID 167928831
N-(3-aminobutyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 55169893
N-(2-amino-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 115303409
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816
N-ethyl-N-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 61170220
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 115455381
N-(4-propylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 142393211
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid (CID 61169045) is (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1c[nH]c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
The InChIKey is LDTWUYCHVJIOES-LYNSQETBSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-8(2)11(13(17)18)16-21(19,20)10-7-15-12-9(10)5-4-6-14-12/h4-8,11,16H,3H2,1-2H3,(H,14,15)(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid?
(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid is sourced from PubChem (CID 61169045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).