2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid

C17H21N3O4 — CID 122067250

IUPAC2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cccc(N2CCCNC2=O)c1)C1CC1
InChIInChI=1S/C17H21N3O4/c1-11(16(22)23)20(13-6-7-13)15(21)12-4-2-5-14(10-12)19-9-3-8-18-17(19)24/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,24)(H,22,23)
InChIKeyVJYYFDDSDLKHGM-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.68
Rot. Bonds5

About 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid

2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid (PubChem CID 122067250) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
PubChem CID122067250
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cccc(N2CCCNC2=O)c1)C1CC1
InChIInChI=1S/C17H21N3O4/c1-11(16(22)23)20(13-6-7-13)15(21)12-4-2-5-14(10-12)19-9-3-8-18-17(19)24/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,24)(H,22,23)
InChIKeyVJYYFDDSDLKHGM-UHFFFAOYSA-N
XLogP1.68
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid (CID 122067250) is 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)c1cccc(N2CCCNC2=O)c1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is VJYYFDDSDLKHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(16(22)23)20(13-6-7-13)15(21)12-4-2-5-14(10-12)19-9-3-8-18-17(19)24/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 122067250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).