2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid

C16H20N2O5 — CID 119249168

IUPAC2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCN1C(=O)COc2ccccc21)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-16(2,15(21)22)10-17-13(19)7-8-18-11-5-3-4-6-12(11)23-9-14(18)20/h3-6H,7-10H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyFNJWLHXTAUOQCT-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.03
Rot. Bonds6

About 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid (PubChem CID 119249168) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
PubChem CID119249168
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCN1C(=O)COc2ccccc21)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-16(2,15(21)22)10-17-13(19)7-8-18-11-5-3-4-6-12(11)23-9-14(18)20/h3-6H,7-10H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyFNJWLHXTAUOQCT-UHFFFAOYSA-N
XLogP1.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
N-[3-(aminomethyl)pentan-3-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119571445
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46592990
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid (CID 119249168) is 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid is CC(C)(CNC(=O)CCN1C(=O)COc2ccccc21)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
The InChIKey is FNJWLHXTAUOQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,15(21)22)10-17-13(19)7-8-18-11-5-3-4-6-12(11)23-9-14(18)20/h3-6H,7-10H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119249168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).