[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H25NO5 — CID 8734573

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO5/c1-12-6-7-13(2)14(10-12)15(20)11-23-16(21)8-9-19-17(22)24-18(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H,19,22)
InChIKeyCJQWOLKDEFPGEI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.94
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734573) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734573
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO5/c1-12-6-7-13(2)14(10-12)15(20)11-23-16(21)8-9-19-17(22)24-18(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H,19,22)
InChIKeyCJQWOLKDEFPGEI-UHFFFAOYSA-N
XLogP2.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734835
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978287
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-benzamidoacetate
CID 2625404
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734370
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 29179948

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734573) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(C)c(C(=O)COC(=O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CJQWOLKDEFPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12-6-7-13(2)14(10-12)15(20)11-23-16(21)8-9-19-17(22)24-18(3,4)5/h6-7,10H,8-9,11H2,1-5H3,(H,19,22).
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 335.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).