[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C24H26N2O6 — CID 46649350

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C24H26N2O6/c1-16(27)19(14-18-8-4-3-5-9-18)25-22(28)15-31-23(29)12-13-26-20-10-6-7-11-21(20)32-17(2)24(26)30/h3-11,17,19H,12-15H2,1-2H3,(H,25,28)
InChIKeyHKIWUZCDKPOTPM-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.05
Rot. Bonds9

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46649350) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46649350
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C24H26N2O6/c1-16(27)19(14-18-8-4-3-5-9-18)25-22(28)15-31-23(29)12-13-26-20-10-6-7-11-21(20)32-17(2)24(26)30/h3-11,17,19H,12-15H2,1-2H3,(H,25,28)
InChIKeyHKIWUZCDKPOTPM-UHFFFAOYSA-N
XLogP2.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 40966943
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649269
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649302
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46650801
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804609
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55472501
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46649350) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is HKIWUZCDKPOTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-16(27)19(14-18-8-4-3-5-9-18)25-22(28)15-31-23(29)12-13-26-20-10-6-7-11-21(20)32-17(2)24(26)30/h3-11,17,19H,12-15H2,1-2H3,(H,25,28).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 438.48 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46649350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).