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

C15H16N2O4 — CID 82310513

IUPAC3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C15H16N2O4/c1-3-7-17(8-6-15(19)20)11-4-5-13-12(9-11)16(2)14(18)10-21-13/h1,4-5,9H,6-8,10H2,2H3,(H,19,20)
InChIKeyZRGVIEGNOSSZQO-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.96
Rot. Bonds5

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

3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid (PubChem CID 82310513) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
PubChem CID82310513
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C15H16N2O4/c1-3-7-17(8-6-15(19)20)11-4-5-13-12(9-11)16(2)14(18)10-21-13/h1,4-5,9H,6-8,10H2,2H3,(H,19,20)
InChIKeyZRGVIEGNOSSZQO-UHFFFAOYSA-N
XLogP0.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508321
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310297
3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508326
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
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
6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115214739
6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 82499032
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 117099943
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid (CID 82310513) is 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid is C#CCN(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)-prop-2-ynylamino]propanoic acid?
The InChIKey is ZRGVIEGNOSSZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-7-17(8-6-15(19)20)11-4-5-13-12(9-11)16(2)14(18)10-21-13/h1,4-5,9H,6-8,10H2,2H3,(H,19,20).
What are the key properties of 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid?
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.96, 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)-prop-2-ynylamino]propanoic acid is sourced from PubChem (CID 82310513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).