(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid

C21H23N5O4 — CID 58412875

IUPAC(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)C(=O)O
InChIInChI=1S/C21H23N5O4/c1-15(27)19(20(28)29)24-21(30)26-12-10-25(11-13-26)18-6-3-16(4-7-18)2-5-17-14-22-8-9-23-17/h3-4,6-9,14-15,19,27H,10-13H2,1H3,(H,24,30)(H,28,29)/t15-,19+/m1/s1
InChIKeyBYCULWJQYQEPEA-BEFAXECRSA-N
MW409.45 g/mol
LogP0.54
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 58412875) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
PubChem CID58412875
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)C(=O)O
InChIInChI=1S/C21H23N5O4/c1-15(27)19(20(28)29)24-21(30)26-12-10-25(11-13-26)18-6-3-16(4-7-18)2-5-17-14-22-8-9-23-17/h3-4,6-9,14-15,19,27H,10-13H2,1H3,(H,24,30)(H,28,29)/t15-,19+/m1/s1
InChIKeyBYCULWJQYQEPEA-BEFAXECRSA-N
XLogP0.54
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
CID 88903695
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903709
N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
CID 58412917
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 51003434
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
2-(2-phenylethynyl)pyrazine
CID 13449579

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid (CID 58412875) is (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is BYCULWJQYQEPEA-BEFAXECRSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15(27)19(20(28)29)24-21(30)26-12-10-25(11-13-26)18-6-3-16(4-7-18)2-5-17-14-22-8-9-23-17/h3-4,6-9,14-15,19,27H,10-13H2,1H3,(H,24,30)(H,28,29)/t15-,19+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 409.45 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58412875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).