[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate

C21H24N2O5 — CID 8678823

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(N)=O)cc2)c(C)c1
InChIInChI=1S/C21H24N2O5/c1-12-9-13(2)19(14(3)10-12)23-20(25)15(4)28-21(26)16-5-7-17(8-6-16)27-11-18(22)24/h5-10,15H,11H2,1-4H3,(H2,22,24)(H,23,25)/t15-/m1/s1
InChIKeyTYFXFBNBIFWUAJ-OAHLLOKOSA-N
MW384.43 g/mol
LogP2.66
Rot. Bonds7

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678823) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678823
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(N)=O)cc2)c(C)c1
InChIInChI=1S/C21H24N2O5/c1-12-9-13(2)19(14(3)10-12)23-20(25)15(4)28-21(26)16-5-7-17(8-6-16)27-11-18(22)24/h5-10,15H,11H2,1-4H3,(H2,22,24)(H,23,25)/t15-/m1/s1
InChIKeyTYFXFBNBIFWUAJ-OAHLLOKOSA-N
XLogP2.66
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679224
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678644
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 44637587
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678747
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678741

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678823) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(N)=O)cc2)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is TYFXFBNBIFWUAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12-9-13(2)19(14(3)10-12)23-20(25)15(4)28-21(26)16-5-7-17(8-6-16)27-11-18(22)24/h5-10,15H,11H2,1-4H3,(H2,22,24)(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).