[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate

C19H36N2O5 — CID 54259887

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate
SMILESCNC(=O)CCCCCCC(N)C(=O)OC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O5/c1-18(2,3)25-16(23)13-19(4,5)26-17(24)14(20)11-9-7-8-10-12-15(22)21-6/h14H,7-13,20H2,1-6H3,(H,21,22)
InChIKeyRCTGAKGBNFXDBN-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.45
Rot. Bonds11

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate (PubChem CID 54259887) has the molecular formula C19H36N2O5 and a molecular weight of 372.51 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate
PubChem CID54259887
Molecular FormulaC19H36N2O5
Molecular Weight372.51 g/mol
Exact Mass372.26
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate
SMILESCNC(=O)CCCCCCC(N)C(=O)OC(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O5/c1-18(2,3)25-16(23)13-19(4,5)26-17(24)14(20)11-9-7-8-10-12-15(22)21-6/h14H,7-13,20H2,1-6H3,(H,21,22)
InChIKeyRCTGAKGBNFXDBN-UHFFFAOYSA-N
XLogP2.45
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
tert-butyl 4,8-diaminooctanoate
CID 155444691
N,N'-dimethylheptanediamide
CID 15166696
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate (CID 54259887) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate is CNC(=O)CCCCCCC(N)C(=O)OC(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate?
The InChIKey is RCTGAKGBNFXDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5/c1-18(2,3)25-16(23)13-19(4,5)26-17(24)14(20)11-9-7-8-10-12-15(22)21-6/h14H,7-13,20H2,1-6H3,(H,21,22).
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate?
[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate has a molecular weight of 372.51 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate is sourced from PubChem (CID 54259887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).