tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate

C34H48N2O9 — CID 162234962

IUPACtert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate
SMILESCC(=O)C(N)Cc1cccc(OCC(=O)OC(C)(C)C)c1.CC(=O)NC(Cc1cccc(OCC(=O)OC(C)(C)C)c1)C(C)=O
InChIInChI=1S/C18H25NO5.C16H23NO4/c1-12(20)16(19-13(2)21)10-14-7-6-8-15(9-14)23-11-17(22)24-18(3,4)5;1-11(18)14(17)9-12-6-5-7-13(8-12)20-10-15(19)21-16(2,3)4/h6-9,16H,10-11H2,1-5H3,(H,19,21);5-8,14H,9-10,17H2,1-4H3
InChIKeyZVXYSWFJYXCOTA-UHFFFAOYSA-N
MW628.76 g/mol
LogP3.91
Rot. Bonds13

About tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate

tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate (PubChem CID 162234962) has the molecular formula C34H48N2O9 and a molecular weight of 628.76 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate
PubChem CID162234962
Molecular FormulaC34H48N2O9
Molecular Weight628.76 g/mol
Exact Mass628.34
IUPAC Nametert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate
SMILESCC(=O)C(N)Cc1cccc(OCC(=O)OC(C)(C)C)c1.CC(=O)NC(Cc1cccc(OCC(=O)OC(C)(C)C)c1)C(C)=O
InChIInChI=1S/C18H25NO5.C16H23NO4/c1-12(20)16(19-13(2)21)10-14-7-6-8-15(9-14)23-11-17(22)24-18(3,4)5;1-11(18)14(17)9-12-6-5-7-13(8-12)20-10-15(19)21-16(2,3)4/h6-9,16H,10-11H2,1-5H3,(H,19,21);5-8,14H,9-10,17H2,1-4H3
InChIKeyZVXYSWFJYXCOTA-UHFFFAOYSA-N
XLogP3.91
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.76
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923894
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate (CID 162234962) is tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate is CC(=O)C(N)Cc1cccc(OCC(=O)OC(C)(C)C)c1.CC(=O)NC(Cc1cccc(OCC(=O)OC(C)(C)C)c1)C(C)=O.
What is the InChIKey of tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate?
The InChIKey is ZVXYSWFJYXCOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5.C16H23NO4/c1-12(20)16(19-13(2)21)10-14-7-6-8-15(9-14)23-11-17(22)24-18(3,4)5;1-11(18)14(17)9-12-6-5-7-13(8-12)20-10-15(19)21-16(2,3)4/h6-9,16H,10-11H2,1-5H3,(H,19,21);5-8,14H,9-10,17H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate?
tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate has a molecular weight of 628.76 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate is sourced from PubChem (CID 162234962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).