(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate

C18H17N3O4 — CID 7064176

IUPAC(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate
SMILESO=C(CNc1c2ccccc2[nH+]c2ccccc12)N[C@H](CO)C(=O)[O-]
InChIInChI=1S/C18H17N3O4/c22-10-15(18(24)25)21-16(23)9-19-17-11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)17/h1-8,15,22H,9-10H2,(H,19,20)(H,21,23)(H,24,25)/t15-/m1/s1
InChIKeyUETXQKLCCIKIFL-OAHLLOKOSA-N
MW339.35 g/mol
LogP-0.55
Rot. Bonds6

About (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate

(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate (PubChem CID 7064176) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Name(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate
PubChem CID7064176
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate
SMILESO=C(CNc1c2ccccc2[nH+]c2ccccc12)N[C@H](CO)C(=O)[O-]
InChIInChI=1S/C18H17N3O4/c22-10-15(18(24)25)21-16(23)9-19-17-11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)17/h1-8,15,22H,9-10H2,(H,19,20)(H,21,23)(H,24,25)/t15-/m1/s1
InChIKeyUETXQKLCCIKIFL-OAHLLOKOSA-N
XLogP-0.55
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate (CID 7064176) is (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate is O=C(CNc1c2ccccc2[nH+]c2ccccc12)N[C@H](CO)C(=O)[O-].
What is the InChIKey of (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate?
The InChIKey is UETXQKLCCIKIFL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-10-15(18(24)25)21-16(23)9-19-17-11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)17/h1-8,15,22H,9-10H2,(H,19,20)(H,21,23)(H,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate?
(2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate has a molecular weight of 339.35 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(acridin-10-ium-9-ylamino)acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 7064176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).