tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate

C15H27NO4 — CID 167509349

IUPACtert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate
SMILESCC(=O)C(CCC(N)=O)C(C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-9(10(2)14(19)20-15(4,5)6)12(11(3)17)7-8-13(16)18/h9-10,12H,7-8H2,1-6H3,(H2,16,18)
InChIKeyMCTVXPWKIIQOSA-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.07
Rot. Bonds7

About tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate

tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate (PubChem CID 167509349) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate
PubChem CID167509349
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate
SMILESCC(=O)C(CCC(N)=O)C(C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-9(10(2)14(19)20-15(4,5)6)12(11(3)17)7-8-13(16)18/h9-10,12H,7-8H2,1-6H3,(H2,16,18)
InChIKeyMCTVXPWKIIQOSA-UHFFFAOYSA-N
XLogP2.07
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 177324912
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tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate
CID 158595589
tert-butyl (2S)-2-bromopropanoate
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2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
CID 175259858
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate
CID 91979596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate?
The IUPAC name of tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate (CID 167509349) is tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate.
What is the SMILES notation for tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate?
The canonical SMILES for tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate is CC(=O)C(CCC(N)=O)C(C)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate?
The InChIKey is MCTVXPWKIIQOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-9(10(2)14(19)20-15(4,5)6)12(11(3)17)7-8-13(16)18/h9-10,12H,7-8H2,1-6H3,(H2,16,18).
What are the key properties of tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate?
tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate has a molecular weight of 285.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate is sourced from PubChem (CID 167509349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).