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

C15H18N2O5 — CID 56686997

IUPAC3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
SMILESCC1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O
InChIInChI=1S/C15H18N2O5/c1-10-15(21)17(11-4-2-3-5-12(11)22-10)9-7-13(18)16-8-6-14(19)20/h2-5,10H,6-9H2,1H3,(H,16,18)(H,19,20)
InChIKeySQMJGQJDQCSJHH-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.78
Rot. Bonds6

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

3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid (PubChem CID 56686997) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
PubChem CID56686997
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
SMILESCC1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O
InChIInChI=1S/C15H18N2O5/c1-10-15(21)17(11-4-2-3-5-12(11)22-10)9-7-13(18)16-8-6-14(19)20/h2-5,10H,6-9H2,1H3,(H,16,18)(H,19,20)
InChIKeySQMJGQJDQCSJHH-UHFFFAOYSA-N
XLogP0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942633
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46442103
N-[2-(2-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 40811789
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
CID 49356398
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119536558

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid (CID 56686997) is 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid is CC1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O.
What is the InChIKey of 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
The InChIKey is SQMJGQJDQCSJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10-15(21)17(11-4-2-3-5-12(11)22-10)9-7-13(18)16-8-6-14(19)20/h2-5,10H,6-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid?
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 56686997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).