2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid

C18H22N2O5 — CID 138005418

IUPAC2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid
SMILESCC1Oc2ccccc2N(CCC(=O)N(CC(=O)O)C2CCC2)C1=O
InChIInChI=1S/C18H22N2O5/c1-12-18(24)19(14-7-2-3-8-15(14)25-12)10-9-16(21)20(11-17(22)23)13-5-4-6-13/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,22,23)
InChIKeyCBBXBSHUPRSUMR-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.66
Rot. Bonds6

About 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid

2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid (PubChem CID 138005418) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid
PubChem CID138005418
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid
SMILESCC1Oc2ccccc2N(CCC(=O)N(CC(=O)O)C2CCC2)C1=O
InChIInChI=1S/C18H22N2O5/c1-12-18(24)19(14-7-2-3-8-15(14)25-12)10-9-16(21)20(11-17(22)23)13-5-4-6-13/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,22,23)
InChIKeyCBBXBSHUPRSUMR-UHFFFAOYSA-N
XLogP1.66
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid with MolForge

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Related Compounds

N-cyclopropyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 55581868
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119532014
N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125151681
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-(1-aminopropan-2-yl)-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119583899
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572669
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136551
N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55615383

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid (CID 138005418) is 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid is CC1Oc2ccccc2N(CCC(=O)N(CC(=O)O)C2CCC2)C1=O.
What is the InChIKey of 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid?
The InChIKey is CBBXBSHUPRSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-12-18(24)19(14-7-2-3-8-15(14)25-12)10-9-16(21)20(11-17(22)23)13-5-4-6-13/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid?
2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 138005418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).