ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate

C17H23NO5 — CID 174446846

IUPACethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-14(20)10-13(19)11-8-6-7-9-12(11)15(18)16(21)23-17(2,3)4/h6-9,15H,5,10,18H2,1-4H3
InChIKeyNXURYMHYVXEQIB-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate

ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate (PubChem CID 174446846) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
PubChem CID174446846
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-14(20)10-13(19)11-8-6-7-9-12(11)15(18)16(21)23-17(2,3)4/h6-9,15H,5,10,18H2,1-4H3
InChIKeyNXURYMHYVXEQIB-UHFFFAOYSA-N
XLogP2.16
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
CID 11333726
ethyl 3-(2-cyclopropylphenyl)-3-oxopropanoate
CID 170994001
tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
CID 54115982
CID 6332799
CID 6332799
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
ethyl (2R)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]propanoate
CID 67722404
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate
CID 101443592
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl 3-(3-chloro-2-propan-2-yloxyphenyl)-3-oxopropanoate
CID 118271514

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate (CID 174446846) is ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccccc1C(N)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate?
The InChIKey is NXURYMHYVXEQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-22-14(20)10-13(19)11-8-6-7-9-12(11)15(18)16(21)23-17(2,3)4/h6-9,15H,5,10,18H2,1-4H3.
What are the key properties of ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate?
ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate has a molecular weight of 321.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 174446846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).