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

C23H24N4O6S — CID 4965963

IUPAC3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(=O)NCSCC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C23H24N4O6S/c1-14(28)24-13-34-12-18(22(31)32)25-20(29)19(11-15-7-3-2-4-8-15)27-21(30)16-9-5-6-10-17(16)26-23(27)33/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,25,29)(H,26,33)(H,31,32)
InChIKeyIYDLBYSWONWDDX-UHFFFAOYSA-N
MW484.53 g/mol
LogP0.87
Rot. Bonds10

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

3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 4965963) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID4965963
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(=O)NCSCC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C23H24N4O6S/c1-14(28)24-13-34-12-18(22(31)32)25-20(29)19(11-15-7-3-2-4-8-15)27-21(30)16-9-5-6-10-17(16)26-23(27)33/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,25,29)(H,26,33)(H,31,32)
InChIKeyIYDLBYSWONWDDX-UHFFFAOYSA-N
XLogP0.87
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4964413
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
(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-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
CID 162946945
(2R)-N-[2-(dimethylsulfamoyl)ethyl]-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamide
CID 126418506
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 162974931

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (CID 4965963) is 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is CC(=O)NCSCC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is IYDLBYSWONWDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-14(28)24-13-34-12-18(22(31)32)25-20(29)19(11-15-7-3-2-4-8-15)27-21(30)16-9-5-6-10-17(16)26-23(27)33/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,25,29)(H,26,33)(H,31,32).
What are the key properties of 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 484.53 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 4965963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).