(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride

C14H19Cl2N3O3 — CID 3058383

IUPAC(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride
SMILESCCC[C@H](NCn1cnc2ccccc2c1=O)C(=O)O.Cl.Cl
InChIInChI=1S/C14H17N3O3.2ClH/c1-2-5-12(14(19)20)16-9-17-8-15-11-7-4-3-6-10(11)13(17)18;;/h3-4,6-8,12,16H,2,5,9H2,1H3,(H,19,20);2*1H/t12-;;/m0../s1
InChIKeyVRUUUFWFAYXCEL-LTCKWSDVSA-N
MW348.23 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride

(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride (PubChem CID 3058383) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride
PubChem CID3058383
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride
SMILESCCC[C@H](NCn1cnc2ccccc2c1=O)C(=O)O.Cl.Cl
InChIInChI=1S/C14H17N3O3.2ClH/c1-2-5-12(14(19)20)16-9-17-8-15-11-7-4-3-6-10(11)13(17)18;;/h3-4,6-8,12,16H,2,5,9H2,1H3,(H,19,20);2*1H/t12-;;/m0../s1
InChIKeyVRUUUFWFAYXCEL-LTCKWSDVSA-N
XLogP2.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride 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 (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride (CID 3058383) is (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride is CCC[C@H](NCn1cnc2ccccc2c1=O)C(=O)O.Cl.Cl.
What is the InChIKey of (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride?
The InChIKey is VRUUUFWFAYXCEL-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H17N3O3.2ClH/c1-2-5-12(14(19)20)16-9-17-8-15-11-7-4-3-6-10(11)13(17)18;;/h3-4,6-8,12,16H,2,5,9H2,1H3,(H,19,20);2*1H/t12-;;/m0../s1.
What are the key properties of (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride?
(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride has a molecular weight of 348.23 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride is sourced from PubChem (CID 3058383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).