(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid

C17H16N2O3 — CID 7722645

IUPAC(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](Nc1c2ccccc2nc2ccccc12)C(=O)O
InChIInChI=1S/C17H16N2O3/c1-10(20)15(17(21)22)19-16-11-6-2-4-8-13(11)18-14-9-5-3-7-12(14)16/h2-10,15,20H,1H3,(H,18,19)(H,21,22)/t10-,15-/m0/s1
InChIKeyLXFPQDBIOAGAGA-BONVTDFDSA-N
MW296.33 g/mol
LogP2.63
Rot. Bonds4

About (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid

(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid (PubChem CID 7722645) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
PubChem CID7722645
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](Nc1c2ccccc2nc2ccccc12)C(=O)O
InChIInChI=1S/C17H16N2O3/c1-10(20)15(17(21)22)19-16-11-6-2-4-8-13(11)18-14-9-5-3-7-12(14)16/h2-10,15,20H,1H3,(H,18,19)(H,21,22)/t10-,15-/m0/s1
InChIKeyLXFPQDBIOAGAGA-BONVTDFDSA-N
XLogP2.63
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.63
H-Bond Donors ≤ 53
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,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid 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

3-hydroxy-2-[(2-propan-2-ylquinazolin-4-yl)amino]butanoic acid
CID 21003866
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851
(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122049640
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid
CID 104964931
4-(3-methylbutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64623106
S-(N-acridin-9-yl-N'-propan-2-ylcarbamimidoyl) 2-bromoethanethioate
CID 11431948
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102
N-acridin-9-ylbenzamide
CID 40532924
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid (CID 7722645) is (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid is C[C@H](O)[C@H](Nc1c2ccccc2nc2ccccc12)C(=O)O.
What is the InChIKey of (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid?
The InChIKey is LXFPQDBIOAGAGA-BONVTDFDSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10(20)15(17(21)22)19-16-11-6-2-4-8-13(11)18-14-9-5-3-7-12(14)16/h2-10,15,20H,1H3,(H,18,19)(H,21,22)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid?
(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 7722645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).