4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid

C17H22N2O5 — CID 82033825

IUPAC4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)CCN1C(=O)COc2ccccc21)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-11(2)9-12(17(22)23)18-15(20)7-8-19-13-5-3-4-6-14(13)24-10-16(19)21/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyHRHNXOPNOGBLKE-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.42
Rot. Bonds7

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

4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid (PubChem CID 82033825) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
PubChem CID82033825
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)CCN1C(=O)COc2ccccc21)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-11(2)9-12(17(22)23)18-15(20)7-8-19-13-5-3-4-6-14(13)24-10-16(19)21/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyHRHNXOPNOGBLKE-UHFFFAOYSA-N
XLogP1.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.42
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-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35235363
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoic acid
CID 43170163
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9478461

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid (CID 82033825) is 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid is CC(C)CC(NC(=O)CCN1C(=O)COc2ccccc21)C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
The InChIKey is HRHNXOPNOGBLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11(2)9-12(17(22)23)18-15(20)7-8-19-13-5-3-4-6-14(13)24-10-16(19)21/h3-6,11-12H,7-10H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid?
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 82033825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).