2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H24N4O5S — CID 4836744

IUPAC2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H24N4O5S/c1-34-11-10-20(28-22(30)16-7-3-5-9-18(16)27-24(28)33)21(29)26-19(23(31)32)12-14-13-25-17-8-4-2-6-15(14)17/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32)
InChIKeyQXCGXCIUGIXWHP-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.28
Rot. Bonds9

About 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 4836744) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID4836744
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C24H24N4O5S/c1-34-11-10-20(28-22(30)16-7-3-5-9-18(16)27-24(28)33)21(29)26-19(23(31)32)12-14-13-25-17-8-4-2-6-15(14)17/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32)
InChIKeyQXCGXCIUGIXWHP-UHFFFAOYSA-N
XLogP2.28
TPSA137.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoate
CID 6574489
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid
CID 3746850
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 29146333
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-isocyanato-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 175964958
(2R)-2-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999875
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18312316
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22699619
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237690

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 4836744) is 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QXCGXCIUGIXWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-34-11-10-20(28-22(30)16-7-3-5-9-18(16)27-24(28)33)21(29)26-19(23(31)32)12-14-13-25-17-8-4-2-6-15(14)17/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32).
What are the key properties of 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 480.55 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4836744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).