2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid

C18H24N2O5 — CID 119192303

IUPAC2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)CCN1C(=O)C(C)Oc2ccccc21)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-4-10-18(3,17(23)24)19-15(21)9-11-20-13-7-5-6-8-14(13)25-12(2)16(20)22/h5-8,12H,4,9-11H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyCYBYABFSXQRTRG-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.95
Rot. Bonds7

About 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid

2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid (PubChem CID 119192303) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
PubChem CID119192303
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)CCN1C(=O)C(C)Oc2ccccc21)C(=O)O
InChIInChI=1S/C18H24N2O5/c1-4-10-18(3,17(23)24)19-15(21)9-11-20-13-7-5-6-8-14(13)25-12(2)16(20)22/h5-8,12H,4,9-11H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyCYBYABFSXQRTRG-UHFFFAOYSA-N
XLogP1.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
The IUPAC name of 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid (CID 119192303) is 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid is CCCC(C)(NC(=O)CCN1C(=O)C(C)Oc2ccccc21)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
The InChIKey is CYBYABFSXQRTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-4-10-18(3,17(23)24)19-15(21)9-11-20-13-7-5-6-8-14(13)25-12(2)16(20)22/h5-8,12H,4,9-11H2,1-3H3,(H,19,21)(H,23,24).
What are the key properties of 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119192303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).