(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C14H16N2O5 — CID 45355034

IUPAC(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)COc2ccccc21)C(N)=O
InChIInChI=1S/C14H16N2O5/c1-9(14(15)19)21-13(18)6-7-16-10-4-2-3-5-11(10)20-8-12(16)17/h2-5,9H,6-8H2,1H3,(H2,15,19)
InChIKeyQFPTXNMCWNCWKC-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.22
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 45355034) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID45355034
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)COc2ccccc21)C(N)=O
InChIInChI=1S/C14H16N2O5/c1-9(14(15)19)21-13(18)6-7-16-10-4-2-3-5-11(10)20-8-12(16)17/h2-5,9H,6-8H2,1H3,(H2,15,19)
InChIKeyQFPTXNMCWNCWKC-UHFFFAOYSA-N
XLogP0.22
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383337
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55404315
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 45355034) is (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(OC(=O)CCN1C(=O)COc2ccccc21)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is QFPTXNMCWNCWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(14(15)19)21-13(18)6-7-16-10-4-2-3-5-11(10)20-8-12(16)17/h2-5,9H,6-8H2,1H3,(H2,15,19).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 292.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 45355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).