2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid

C20H28N4O5S — CID 163936515

IUPAC2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid
SMILESCC(C)c1nc(=O)n(CC(NS(=O)(=O)N(C)C)C(=O)O)cc1CCc1ccccc1
InChIInChI=1S/C20H28N4O5S/c1-14(2)18-16(11-10-15-8-6-5-7-9-15)12-24(20(27)21-18)13-17(19(25)26)22-30(28,29)23(3)4/h5-9,12,14,17,22H,10-11,13H2,1-4H3,(H,25,26)
InChIKeyRNHGTHCPPRNYJX-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.00
Rot. Bonds10

About 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid

2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid (PubChem CID 163936515) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid
PubChem CID163936515
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid
SMILESCC(C)c1nc(=O)n(CC(NS(=O)(=O)N(C)C)C(=O)O)cc1CCc1ccccc1
InChIInChI=1S/C20H28N4O5S/c1-14(2)18-16(11-10-15-8-6-5-7-9-15)12-24(20(27)21-18)13-17(19(25)26)22-30(28,29)23(3)4/h5-9,12,14,17,22H,10-11,13H2,1-4H3,(H,25,26)
InChIKeyRNHGTHCPPRNYJX-UHFFFAOYSA-N
XLogP1.00
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid?
The IUPAC name of 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid (CID 163936515) is 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid.
What is the SMILES notation for 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid?
The canonical SMILES for 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid is CC(C)c1nc(=O)n(CC(NS(=O)(=O)N(C)C)C(=O)O)cc1CCc1ccccc1.
What is the InChIKey of 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid?
The InChIKey is RNHGTHCPPRNYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-14(2)18-16(11-10-15-8-6-5-7-9-15)12-24(20(27)21-18)13-17(19(25)26)22-30(28,29)23(3)4/h5-9,12,14,17,22H,10-11,13H2,1-4H3,(H,25,26).
What are the key properties of 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid?
2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid has a molecular weight of 436.53 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-propan-2-ylpyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 163936515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).