[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C22H24N2O5 — CID 9383275

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H24N2O5/c1-16(22(27)23-13-11-17-7-3-2-4-8-17)29-21(26)12-14-24-18-9-5-6-10-19(18)28-15-20(24)25/h2-10,16H,11-15H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyVKIOPSGFDDRSGW-MRXNPFEDSA-N
MW396.44 g/mol
LogP2.09
Rot. Bonds8

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 9383275) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID9383275
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H24N2O5/c1-16(22(27)23-13-11-17-7-3-2-4-8-17)29-21(26)12-14-24-18-9-5-6-10-19(18)28-15-20(24)25/h2-10,16H,11-15H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeyVKIOPSGFDDRSGW-MRXNPFEDSA-N
XLogP2.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
[(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
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459
[(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-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 9383275) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is VKIOPSGFDDRSGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-16(22(27)23-13-11-17-7-3-2-4-8-17)29-21(26)12-14-24-18-9-5-6-10-19(18)28-15-20(24)25/h2-10,16H,11-15H2,1H3,(H,23,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 396.44 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 9383275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).