2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid

C15H17N3O5 — CID 119223783

IUPAC2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H17N3O5/c1-2-10(14(21)22)16-12(19)7-8-18-11-6-4-3-5-9(11)13(20)17-15(18)23/h3-6,10H,2,7-8H2,1H3,(H,16,19)(H,21,22)(H,17,20,23)
InChIKeyVTYGUCAIOFEGQL-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.06
Rot. Bonds6

About 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid

2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid (PubChem CID 119223783) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid
PubChem CID119223783
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C15H17N3O5/c1-2-10(14(21)22)16-12(19)7-8-18-11-6-4-3-5-9(11)13(20)17-15(18)23/h3-6,10H,2,7-8H2,1H3,(H,16,19)(H,21,22)(H,17,20,23)
InChIKeyVTYGUCAIOFEGQL-UHFFFAOYSA-N
XLogP0.06
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 18104755
3-(2,4-dioxoquinazolin-1-yl)-N-heptan-2-ylpropanamide
CID 51339285
3-(2,4-dioxoquinazolin-1-yl)-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 24547729
3-(2,4-dioxoquinazolin-1-yl)propanehydrazide
CID 818053
3-(2,4-dioxoquinazolin-1-yl)-N-(1-naphthalen-1-ylethyl)propanamide
CID 46662175
N-[(1S)-1-(2-bromophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 25479451
3-(2,4-dioxoquinazolin-1-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 26006226
propan-2-yl 3-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-3-phenylpropanoate
CID 46662323
N-(2-amino-1-cyclopropylethyl)-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 119615038
2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)butanoic acid
CID 108806279
3-(2,4-dioxoquinazolin-1-yl)-N-(2-methylphenyl)propanamide
CID 17452721
N-cyclopropyl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 25392282

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid (CID 119223783) is 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid is CCC(NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid?
The InChIKey is VTYGUCAIOFEGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-2-10(14(21)22)16-12(19)7-8-18-11-6-4-3-5-9(11)13(20)17-15(18)23/h3-6,10H,2,7-8H2,1H3,(H,16,19)(H,21,22)(H,17,20,23).
What are the key properties of 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid?
2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119223783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).