3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid

C16H21N3O2 — CID 729554

IUPAC3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid
SMILESCCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1
InChIInChI=1S/C16H21N3O2/c1-3-11(4-2)15-18-13-8-6-5-7-12(13)16(19-15)17-10-9-14(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyRKCKEIDWAMNDPU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.42
Rot. Bonds7

About 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid

3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid (PubChem CID 729554) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid
PubChem CID729554
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid
SMILESCCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1
InChIInChI=1S/C16H21N3O2/c1-3-11(4-2)15-18-13-8-6-5-7-12(13)16(19-15)17-10-9-14(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyRKCKEIDWAMNDPU-UHFFFAOYSA-N
XLogP3.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid (CID 729554) is 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid is CCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1.
What is the InChIKey of 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid?
The InChIKey is RKCKEIDWAMNDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-11(4-2)15-18-13-8-6-5-7-12(13)16(19-15)17-10-9-14(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid?
3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pentan-3-ylquinazolin-4-yl)amino]propanoic acid is sourced from PubChem (CID 729554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).