[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H22N2O5 — CID 9383528

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)CCn2c(=O)oc3ccccc32)c(C)c1
InChIInChI=1S/C21H22N2O5/c1-13-8-9-16(14(2)12-13)22-20(25)15(3)27-19(24)10-11-23-17-6-4-5-7-18(17)28-21(23)26/h4-9,12,15H,10-11H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyQRALXIXXUJHCSV-HNNXBMFYSA-N
MW382.42 g/mol
LogP3.17
Rot. Bonds6

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 9383528) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID9383528
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)CCn2c(=O)oc3ccccc32)c(C)c1
InChIInChI=1S/C21H22N2O5/c1-13-8-9-16(14(2)12-13)22-20(25)15(3)27-19(24)10-11-23-17-6-4-5-7-18(17)28-21(23)26/h4-9,12,15H,10-11H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyQRALXIXXUJHCSV-HNNXBMFYSA-N
XLogP3.17
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727671
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55379956
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727357

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 9383528) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)CCn2c(=O)oc3ccccc32)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is QRALXIXXUJHCSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-8-9-16(14(2)12-13)22-20(25)15(3)27-19(24)10-11-23-17-6-4-5-7-18(17)28-21(23)26/h4-9,12,15H,10-11H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 382.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 9383528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).