methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H23NO5 — CID 11438624

IUPACmethyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(C)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-11(19)13-8-6-12(7-9-13)10-14(15(20)22-5)18-16(21)23-17(2,3)4/h6-9,14H,10H2,1-5H3,(H,18,21)
InChIKeyXJVKHSDGICPAJI-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11438624) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11438624
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(C)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-11(19)13-8-6-12(7-9-13)10-14(15(20)22-5)18-16(21)23-17(2,3)4/h6-9,14H,10H2,1-5H3,(H,18,21)
InChIKeyXJVKHSDGICPAJI-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159095924
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate
CID 88870844

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11438624) is methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(C(C)=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XJVKHSDGICPAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(19)13-8-6-12(7-9-13)10-14(15(20)22-5)18-16(21)23-17(2,3)4/h6-9,14H,10H2,1-5H3,(H,18,21).
What are the key properties of methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 321.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11438624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).