[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C20H24N4O6 — CID 7573249

IUPAC[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N4O6/c1-11(2)16(22-14(26)9-12-7-5-4-6-8-12)19(28)30-10-13(25)15-17(21)24(3)20(29)23-18(15)27/h4-8,11,16H,9-10,21H2,1-3H3,(H,22,26)(H,23,27,29)
InChIKeyVOPWGFYDDUVJNC-UHFFFAOYSA-N
MW416.43 g/mol
LogP-0.23
Rot. Bonds8

About [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573249) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573249
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N4O6/c1-11(2)16(22-14(26)9-12-7-5-4-6-8-12)19(28)30-10-13(25)15-17(21)24(3)20(29)23-18(15)27/h4-8,11,16H,9-10,21H2,1-3H3,(H,22,26)(H,23,27,29)
InChIKeyVOPWGFYDDUVJNC-UHFFFAOYSA-N
XLogP-0.23
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7701683
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573166
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 18272552
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7715360
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7697476
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573118
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848416
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573226
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573249) is [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is VOPWGFYDDUVJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-11(2)16(22-14(26)9-12-7-5-4-6-8-12)19(28)30-10-13(25)15-17(21)24(3)20(29)23-18(15)27/h4-8,11,16H,9-10,21H2,1-3H3,(H,22,26)(H,23,27,29).
What are the key properties of [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 416.43 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).