4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid

C21H20N4O5 — CID 68946679

IUPAC4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)O)c1ncnc2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc12
InChIInChI=1S/C21H20N4O5/c1-25(21(29)30)20-16-10-15(5-6-17(16)23-12-24-20)14-4-2-3-13(9-14)11-22-18(26)7-8-19(27)28/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyRRAOAFBNEDKCPJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.89
Rot. Bonds7

About 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 68946679) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID68946679
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)O)c1ncnc2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc12
InChIInChI=1S/C21H20N4O5/c1-25(21(29)30)20-16-10-15(5-6-17(16)23-12-24-20)14-4-2-3-13(9-14)11-22-18(26)7-8-19(27)28/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyRRAOAFBNEDKCPJ-UHFFFAOYSA-N
XLogP2.89
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid
CID 172789188
1-[[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
CID 90976836
4-chloro-N-[[3-[4-(diethylamino)quinazolin-6-yl]phenyl]methyl]-N-methylbenzamide
CID 57434970
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
1-[[3-[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]phenyl]methyl]pyrrole-2,5-diol
CID 90955696
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911397
4-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6700322
N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide
CID 90880166
N-cyclopropyl-N-[[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
CID 68948207
N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
CID 68943878

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 68946679) is 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid is CN(C(=O)O)c1ncnc2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc12.
What is the InChIKey of 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is RRAOAFBNEDKCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-25(21(29)30)20-16-10-15(5-6-17(16)23-12-24-20)14-4-2-3-13(9-14)11-22-18(26)7-8-19(27)28/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid?
4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 408.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[carboxy(methyl)amino]quinazolin-6-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 68946679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).