2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid

C14H18N2O4 — CID 82261282

IUPAC2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid
SMILESCCC(NCC(=O)O)C(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C14H18N2O4/c1-2-10(16-8-13(17)18)14(19)9-3-4-12-11(7-9)15-5-6-20-12/h3-4,7,10,15-16H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyQPTLZJBKSQCHDK-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.13
Rot. Bonds6

About 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid

2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid (PubChem CID 82261282) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid
PubChem CID82261282
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid
SMILESCCC(NCC(=O)O)C(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C14H18N2O4/c1-2-10(16-8-13(17)18)14(19)9-3-4-12-11(7-9)15-5-6-20-12/h3-4,7,10,15-16H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyQPTLZJBKSQCHDK-UHFFFAOYSA-N
XLogP1.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid with MolForge

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Related Compounds

2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
CID 82261323
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82261274
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
CID 82260692
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
CID 82261181
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethanone
CID 82261202
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
2-[benzyl(propan-2-yl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260672
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid (CID 82261282) is 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid is CCC(NCC(=O)O)C(=O)c1ccc2c(c1)NCCO2.
What is the InChIKey of 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid?
The InChIKey is QPTLZJBKSQCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-10(16-8-13(17)18)14(19)9-3-4-12-11(7-9)15-5-6-20-12/h3-4,7,10,15-16H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid?
2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 82261282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).