(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid

C9H12ClN3O2S — CID 129497577

IUPAC(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](Nc1nccnc1Cl)C(=O)O
InChIInChI=1S/C9H12ClN3O2S/c1-16-5-2-6(9(14)15)13-8-7(10)11-3-4-12-8/h3-4,6H,2,5H2,1H3,(H,12,13)(H,14,15)/t6-/m1/s1
InChIKeyONFWJVJESCNLCB-ZCFIWIBFSA-N
MW261.73 g/mol
LogP1.75
Rot. Bonds6

About (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 129497577) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID129497577
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](Nc1nccnc1Cl)C(=O)O
InChIInChI=1S/C9H12ClN3O2S/c1-16-5-2-6(9(14)15)13-8-7(10)11-3-4-12-8/h3-4,6H,2,5H2,1H3,(H,12,13)(H,14,15)/t6-/m1/s1
InChIKeyONFWJVJESCNLCB-ZCFIWIBFSA-N
XLogP1.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloropyrazin-2-yl)amino]hexanoic acid
CID 121204712
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
CID 655841
methyl 2-[(3-chloropyrazin-2-yl)amino]hexanoate
CID 121204713
(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid
CID 71826393
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
4-methoxy-2-[(3-methylpyrazin-2-yl)amino]butanoic acid
CID 83063532
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid (CID 129497577) is (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](Nc1nccnc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ONFWJVJESCNLCB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-16-5-2-6(9(14)15)13-8-7(10)11-3-4-12-8/h3-4,6H,2,5H2,1H3,(H,12,13)(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 261.73 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 129497577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).