4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid

C17H21N3O4 — CID 119137222

IUPAC4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
SMILESCc1cccc2c(=O)n(CCC(=O)N(C)CCCC(=O)O)cnc12
InChIInChI=1S/C17H21N3O4/c1-12-5-3-6-13-16(12)18-11-20(17(13)24)10-8-14(21)19(2)9-4-7-15(22)23/h3,5-6,11H,4,7-10H2,1-2H3,(H,22,23)
InChIKeyQXXXESWCCWTJPW-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.42
Rot. Bonds7

About 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid

4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid (PubChem CID 119137222) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
PubChem CID119137222
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
SMILESCc1cccc2c(=O)n(CCC(=O)N(C)CCCC(=O)O)cnc12
InChIInChI=1S/C17H21N3O4/c1-12-5-3-6-13-16(12)18-11-20(17(13)24)10-8-14(21)19(2)9-4-7-15(22)23/h3,5-6,11H,4,7-10H2,1-2H3,(H,22,23)
InChIKeyQXXXESWCCWTJPW-UHFFFAOYSA-N
XLogP1.42
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 26004666
4-[methyl-[3-(4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
CID 119137206
N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 43035945
N-[(4-fluorophenyl)methyl]-N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 46474620
2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl-propylamino]acetic acid
CID 119204774
N-methyl-4-(8-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 31949527
N-ethyl-3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-methylphenyl)propanamide
CID 46550537
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 25496285
N-benzyl-N-ethyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147978
N-ethyl-N-(4-fluorophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 24535110
N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 51273270
N-(3-amino-3-oxopropyl)-N-benzyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 134016250

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid (CID 119137222) is 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid is Cc1cccc2c(=O)n(CCC(=O)N(C)CCCC(=O)O)cnc12.
What is the InChIKey of 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid?
The InChIKey is QXXXESWCCWTJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-5-3-6-13-16(12)18-11-20(17(13)24)10-8-14(21)19(2)9-4-7-15(22)23/h3,5-6,11H,4,7-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid?
4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 119137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).