(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate
CID 7064176
(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate
CID 7091588
2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride
CID 10485591
(2S)-3-hydroxy-2-[(2-phenylquinazolin-4-yl)amino]propanoate
CID 6926985
magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)
CID 175732361
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
3-hydroxy-2-(quinazolin-3-ium-4-ylamino)propanoic acid chloride
CID 44658898
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
CID 7068675
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 7085378

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).