3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid

C19H25N3O4 — CID 4835127

IUPAC3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
SMILESCC(C)CC(C(=O)NC(C(=O)O)C(C)C)n1cnc2ccccc2c1=O
InChIInChI=1S/C19H25N3O4/c1-11(2)9-15(17(23)21-16(12(3)4)19(25)26)22-10-20-14-8-6-5-7-13(14)18(22)24/h5-8,10-12,15-16H,9H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyKHHIODCUOZKIIM-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.21
Rot. Bonds7

About 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid

3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid (PubChem CID 4835127) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
PubChem CID4835127
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
SMILESCC(C)CC(C(=O)NC(C(=O)O)C(C)C)n1cnc2ccccc2c1=O
InChIInChI=1S/C19H25N3O4/c1-11(2)9-15(17(23)21-16(12(3)4)19(25)26)22-10-20-14-8-6-5-7-13(14)18(22)24/h5-8,10-12,15-16H,9H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyKHHIODCUOZKIIM-UHFFFAOYSA-N
XLogP2.21
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-methoxyethyl (2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoate
CID 166842177
(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
CID 6851451
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
(3S)-3-[3-(6-ethylcyclohexa-1,5-dien-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoic acid
CID 153352852
(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
CID 158841273
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
CID 4835706
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540
(2S)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579532
2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid
CID 4835959
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]acetic acid
CID 4834759

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid (CID 4835127) is 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid is CC(C)CC(C(=O)NC(C(=O)O)C(C)C)n1cnc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid?
The InChIKey is KHHIODCUOZKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-11(2)9-15(17(23)21-16(12(3)4)19(25)26)22-10-20-14-8-6-5-7-13(14)18(22)24/h5-8,10-12,15-16H,9H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid?
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 4835127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).