[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C17H22N2O5 — CID 7737385

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC[C@H](C)NC(=O)COC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H22N2O5/c1-3-12(2)18-15(20)10-24-17(22)8-9-19-13-6-4-5-7-14(13)23-11-16(19)21/h4-7,12H,3,8-11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyAKFHOCMTWZGCBD-LBPRGKRZSA-N
MW334.37 g/mol
LogP1.26
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737385) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737385
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC[C@H](C)NC(=O)COC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H22N2O5/c1-3-12(2)18-15(20)10-24-17(22)8-9-19-13-6-4-5-7-14(13)23-11-16(19)21/h4-7,12H,3,8-11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyAKFHOCMTWZGCBD-LBPRGKRZSA-N
XLogP1.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate with MolForge

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]propanamide
CID 38610830

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737385) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CC[C@H](C)NC(=O)COC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is AKFHOCMTWZGCBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-12(2)18-15(20)10-24-17(22)8-9-19-13-6-4-5-7-14(13)23-11-16(19)21/h4-7,12H,3,8-11H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 334.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).