(2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid

C9H11ClN2O2Se — CID 137348797

IUPAC(2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid
SMILESNc1ncc(C[C@H](C[SeH])C(=O)O)cc1Cl
InChIInChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1
InChIKeyZMJHVPIYUURBAQ-ZCFIWIBFSA-N
MW293.61 g/mol
LogP0.88
Rot. Bonds4

About (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid

(2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid (PubChem CID 137348797) has the molecular formula C9H11ClN2O2Se and a molecular weight of 293.61 g/mol. Its IUPAC name is (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid
PubChem CID137348797
Molecular FormulaC9H11ClN2O2Se
Molecular Weight293.61 g/mol
Exact Mass293.97
IUPAC Name(2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid
SMILESNc1ncc(C[C@H](C[SeH])C(=O)O)cc1Cl
InChIInChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1
InChIKeyZMJHVPIYUURBAQ-ZCFIWIBFSA-N
XLogP0.88
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid?
The IUPAC name of (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid (CID 137348797) is (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid?
The canonical SMILES for (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid is Nc1ncc(C[C@H](C[SeH])C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid?
The InChIKey is ZMJHVPIYUURBAQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1.
What are the key properties of (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid?
(2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid has a molecular weight of 293.61 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-selanylpropanoic acid is sourced from PubChem (CID 137348797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).