(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid

C13H13ClN4O2 — CID 91566398

IUPAC(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid
SMILESNc1ccc(C[C@H](Nc2nccnc2Cl)C(=O)O)cc1
InChIInChI=1S/C13H13ClN4O2/c14-11-12(17-6-5-16-11)18-10(13(19)20)7-8-1-3-9(15)4-2-8/h1-6,10H,7,15H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyPYQBLXJTHWFKRQ-JTQLQIEISA-N
MW292.73 g/mol
LogP1.82
Rot. Bonds5

About (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid

(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid (PubChem CID 91566398) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid
PubChem CID91566398
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid
SMILESNc1ccc(C[C@H](Nc2nccnc2Cl)C(=O)O)cc1
InChIInChI=1S/C13H13ClN4O2/c14-11-12(17-6-5-16-11)18-10(13(19)20)7-8-1-3-9(15)4-2-8/h1-6,10H,7,15H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyPYQBLXJTHWFKRQ-JTQLQIEISA-N
XLogP1.82
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid (CID 91566398) is (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid is Nc1ccc(C[C@H](Nc2nccnc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid?
The InChIKey is PYQBLXJTHWFKRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-11-12(17-6-5-16-11)18-10(13(19)20)7-8-1-3-9(15)4-2-8/h1-6,10H,7,15H2,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid?
(2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid has a molecular weight of 292.73 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-aminophenyl)-2-[(3-chloropyrazin-2-yl)amino]propanoic acid is sourced from PubChem (CID 91566398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).