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

C14H14N2O4 — CID 82310522

IUPAC3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
SMILESC#CCN1C(=O)COc2ccc(NCCC(=O)O)cc21
InChIInChI=1S/C14H14N2O4/c1-2-7-16-11-8-10(15-6-5-14(18)19)3-4-12(11)20-9-13(16)17/h1,3-4,8,15H,5-7,9H2,(H,18,19)
InChIKeyMSDYXUSAZSZLRQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.93
Rot. Bonds5

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

3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid (PubChem CID 82310522) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
PubChem CID82310522
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
SMILESC#CCN1C(=O)COc2ccc(NCCC(=O)O)cc21
InChIInChI=1S/C14H14N2O4/c1-2-7-16-11-8-10(15-6-5-14(18)19)3-4-12(11)20-9-13(16)17/h1,3-4,8,15H,5-7,9H2,(H,18,19)
InChIKeyMSDYXUSAZSZLRQ-UHFFFAOYSA-N
XLogP0.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
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-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 94946596
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508326
2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid?
The IUPAC name of 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid (CID 82310522) is 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid?
The canonical SMILES for 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid is C#CCN1C(=O)COc2ccc(NCCC(=O)O)cc21.
What is the InChIKey of 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid?
The InChIKey is MSDYXUSAZSZLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-7-16-11-8-10(15-6-5-14(18)19)3-4-12(11)20-9-13(16)17/h1,3-4,8,15H,5-7,9H2,(H,18,19).
What are the key properties of 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid?
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid is sourced from PubChem (CID 82310522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).