2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid

C18H23N3O4 — CID 136990420

IUPAC2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H23N3O4/c1-12(2)10-21(11-17(23)24)16(22)9-5-8-15-19-14-7-4-3-6-13(14)18(25)20-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,24)(H,19,20,25)
InChIKeyHOCCVNOJDJRAHZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.82
Rot. Bonds8

About 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid

2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid (PubChem CID 136990420) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid
PubChem CID136990420
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H23N3O4/c1-12(2)10-21(11-17(23)24)16(22)9-5-8-15-19-14-7-4-3-6-13(14)18(25)20-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,24)(H,19,20,25)
InChIKeyHOCCVNOJDJRAHZ-UHFFFAOYSA-N
XLogP1.82
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-oxo-3H-quinazolin-2-yl)-N,N-bis(prop-2-enyl)butanamide
CID 137306035
N-(1-aminopropan-2-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137122484
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137296710
2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192587
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 137012964
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137291968
2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300073
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
N-methyl-4-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenoxyethyl)butanamide
CID 135976954
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137278099
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135925520
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135972244

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid (CID 136990420) is 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid?
The InChIKey is HOCCVNOJDJRAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)10-21(11-17(23)24)16(22)9-5-8-15-19-14-7-4-3-6-13(14)18(25)20-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,24)(H,19,20,25).
What are the key properties of 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid?
2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid is sourced from PubChem (CID 136990420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).