3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid

C15H20N2O4 — CID 82310015

IUPAC3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C15H20N2O4/c1-10(2)17(7-6-15(19)20)11-4-5-13-12(8-11)16(3)14(18)9-21-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyZLUAEYYPGGMTOB-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.73
Rot. Bonds5

About 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid

3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid (PubChem CID 82310015) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
PubChem CID82310015
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C15H20N2O4/c1-10(2)17(7-6-15(19)20)11-4-5-13-12(8-11)16(3)14(18)9-21-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyZLUAEYYPGGMTOB-UHFFFAOYSA-N
XLogP1.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508321
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid
CID 98034495
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508326
6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115214739
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310297
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 82499032

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid (CID 82310015) is 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is ZLUAEYYPGGMTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)17(7-6-15(19)20)11-4-5-13-12(8-11)16(3)14(18)9-21-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid?
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 82310015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).