tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate

C18H31NO6 — CID 157455298

IUPACtert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-12(17(23)25-18(3,4)5)11-14(20)13(2)19-15(21)9-7-8-10-16(22)24-6/h12-13H,7-11H2,1-6H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyMCMHWPDEIHDPHH-STQMWFEESA-N
MW357.45 g/mol
LogP2.16
Rot. Bonds10

About tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate

tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate (PubChem CID 157455298) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
PubChem CID157455298
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-12(17(23)25-18(3,4)5)11-14(20)13(2)19-15(21)9-7-8-10-16(22)24-6/h12-13H,7-11H2,1-6H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyMCMHWPDEIHDPHH-STQMWFEESA-N
XLogP2.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid
CID 159723202
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate
CID 113349823
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid
CID 161037807
tert-butyl (2S)-2-[[(2S)-2-(6-oxohexanoylamino)propanoyl]amino]propanoate
CID 130342884
methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 158182511
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate?
The IUPAC name of tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate (CID 157455298) is tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate.
What is the SMILES notation for tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate?
The canonical SMILES for tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate is COC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate?
The InChIKey is MCMHWPDEIHDPHH-STQMWFEESA-N. The full InChI is InChI=1S/C18H31NO6/c1-12(17(23)25-18(3,4)5)11-14(20)13(2)19-15(21)9-7-8-10-16(22)24-6/h12-13H,7-11H2,1-6H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate?
tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate has a molecular weight of 357.45 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate is sourced from PubChem (CID 157455298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).