2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid

C17H20N2O6 — CID 120548890

IUPAC2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid
SMILESO=C(CC1Oc2ccccc2NC1=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H20N2O6/c20-14(19-15(17(22)23)10-4-3-7-24-9-10)8-13-16(21)18-11-5-1-2-6-12(11)25-13/h1-2,5-6,10,13,15H,3-4,7-9H2,(H,18,21)(H,19,20)(H,22,23)
InChIKeyVUHVKGPCVFSRHF-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.77
Rot. Bonds5

About 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid

2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid (PubChem CID 120548890) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid
PubChem CID120548890
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid
SMILESO=C(CC1Oc2ccccc2NC1=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H20N2O6/c20-14(19-15(17(22)23)10-4-3-7-24-9-10)8-13-16(21)18-11-5-1-2-6-12(11)25-13/h1-2,5-6,10,13,15H,3-4,7-9H2,(H,18,21)(H,19,20)(H,22,23)
InChIKeyVUHVKGPCVFSRHF-UHFFFAOYSA-N
XLogP0.77
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
CID 120549036
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481050
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9159657
2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
CID 120548015
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948835

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid (CID 120548890) is 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid is O=C(CC1Oc2ccccc2NC1=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid?
The InChIKey is VUHVKGPCVFSRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c20-14(19-15(17(22)23)10-4-3-7-24-9-10)8-13-16(21)18-11-5-1-2-6-12(11)25-13/h1-2,5-6,10,13,15H,3-4,7-9H2,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 120548890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).