(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate

C16H14N2O3 — CID 7723843

IUPAC(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate
SMILESO=C([O-])[C@H](CO)Nc1c2ccccc2[nH+]c2ccccc12
InChIInChI=1S/C16H14N2O3/c19-9-14(16(20)21)18-15-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15/h1-8,14,19H,9H2,(H,17,18)(H,20,21)/t14-/m0/s1
InChIKeyVDDFGSZNGXSFNH-AWEZNQCLSA-N
MW282.30 g/mol
LogP0.33
Rot. Bonds4

About (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate

(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate (PubChem CID 7723843) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate
PubChem CID7723843
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate
SMILESO=C([O-])[C@H](CO)Nc1c2ccccc2[nH+]c2ccccc12
InChIInChI=1S/C16H14N2O3/c19-9-14(16(20)21)18-15-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15/h1-8,14,19H,9H2,(H,17,18)(H,20,21)/t14-/m0/s1
InChIKeyVDDFGSZNGXSFNH-AWEZNQCLSA-N
XLogP0.33
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate?
The IUPAC name of (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate (CID 7723843) is (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate.
What is the SMILES notation for (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate?
The canonical SMILES for (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate is O=C([O-])[C@H](CO)Nc1c2ccccc2[nH+]c2ccccc12.
What is the InChIKey of (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate?
The InChIKey is VDDFGSZNGXSFNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-9-14(16(20)21)18-15-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15/h1-8,14,19H,9H2,(H,17,18)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate?
(2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate has a molecular weight of 282.30 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(acridin-10-ium-9-ylamino)-3-hydroxypropanoate is sourced from PubChem (CID 7723843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).