4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid

C21H21N3O4 — CID 91018939

IUPAC4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2ncn(CCCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H21N3O4/c25-19(10-11-20(26)27)23-16-8-9-18-17(13-16)21(28)24(14-22-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H,23,25)(H,26,27)
InChIKeySTQJDRZAABYZBX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.83
Rot. Bonds8

About 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid

4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid (PubChem CID 91018939) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid
PubChem CID91018939
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2ncn(CCCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H21N3O4/c25-19(10-11-20(26)27)23-16-8-9-18-17(13-16)21(28)24(14-22-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H,23,25)(H,26,27)
InChIKeySTQJDRZAABYZBX-UHFFFAOYSA-N
XLogP2.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid (CID 91018939) is 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid is O=C(O)CCC(=O)Nc1ccc2ncn(CCCc3ccccc3)c(=O)c2c1.
What is the InChIKey of 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid?
The InChIKey is STQJDRZAABYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19(10-11-20(26)27)23-16-8-9-18-17(13-16)21(28)24(14-22-18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H,23,25)(H,26,27).
What are the key properties of 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid?
4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid has a molecular weight of 379.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[4-oxo-3-(3-phenylpropyl)quinazolin-6-yl]amino]butanoic acid is sourced from PubChem (CID 91018939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).