(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid

C17H19N3O5 — CID 56774479

IUPAC(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)Cc2ccccc2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O5/c1-2-12-9-20(17(25)19-15(12)22)10-13(16(23)24)18-14(21)8-11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,18,21)(H,23,24)(H,19,22,25)/t13-/m0/s1
InChIKeyXVXGJSYECFAJIM-ZDUSSCGKSA-N
MW345.36 g/mol
LogP-0.09
Rot. Bonds7

About (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid

(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 56774479) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID56774479
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)Cc2ccccc2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O5/c1-2-12-9-20(17(25)19-15(12)22)10-13(16(23)24)18-14(21)8-11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,18,21)(H,23,24)(H,19,22,25)/t13-/m0/s1
InChIKeyXVXGJSYECFAJIM-ZDUSSCGKSA-N
XLogP-0.09
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid (CID 56774479) is (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid is CCc1cn(C[C@H](NC(=O)Cc2ccccc2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is XVXGJSYECFAJIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-2-12-9-20(17(25)19-15(12)22)10-13(16(23)24)18-14(21)8-11-6-4-3-5-7-11/h3-7,9,13H,2,8,10H2,1H3,(H,18,21)(H,23,24)(H,19,22,25)/t13-/m0/s1.
What are the key properties of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid?
(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 345.36 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 56774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).