3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid

C24H26N4O6S — CID 4964413

IUPAC3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(=O)NCSCC(NC(=O)C(Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O
InChIInChI=1S/C24H26N4O6S/c1-15(29)25-14-35-13-18(23(32)33)26-21(30)20(12-16-8-4-3-5-9-16)28-22(31)17-10-6-7-11-19(17)27(2)24(28)34/h3-11,18,20H,12-14H2,1-2H3,(H,25,29)(H,26,30)(H,32,33)
InChIKeyIXZHJKNPVJYURV-UHFFFAOYSA-N
MW498.56 g/mol
LogP0.88
Rot. Bonds10

About 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid

3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 4964413) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID4964413
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(=O)NCSCC(NC(=O)C(Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O
InChIInChI=1S/C24H26N4O6S/c1-15(29)25-14-35-13-18(23(32)33)26-21(30)20(12-16-8-4-3-5-9-16)28-22(31)17-10-6-7-11-19(17)27(2)24(28)34/h3-11,18,20H,12-14H2,1-2H3,(H,25,29)(H,26,30)(H,32,33)
InChIKeyIXZHJKNPVJYURV-UHFFFAOYSA-N
XLogP0.88
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963
(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 7095025
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(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
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
(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
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (CID 4964413) is 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is CC(=O)NCSCC(NC(=O)C(Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O.
What is the InChIKey of 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is IXZHJKNPVJYURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-15(29)25-14-35-13-18(23(32)33)26-21(30)20(12-16-8-4-3-5-9-16)28-22(31)17-10-6-7-11-19(17)27(2)24(28)34/h3-11,18,20H,12-14H2,1-2H3,(H,25,29)(H,26,30)(H,32,33).
What are the key properties of 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 498.56 g/mol, XLogP of 0.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)-2-[[2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 4964413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).