dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane

C21H45NO6 — CID 143896151

IUPACdimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane
SMILESCC.CCCCCCC.COC(=O)CCC(NC(C)(C)C)C(=O)OC.O=CO
InChIInChI=1S/C11H21NO4.C7H16.C2H6.CH2O2/c1-11(2,3)12-8(10(14)16-5)6-7-9(13)15-4;1-3-5-7-6-4-2;1-2;2-1-3/h8,12H,6-7H2,1-5H3;3-7H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyFIPCWTSAAQXRME-UHFFFAOYSA-N
MW407.59 g/mol
LogP4.57
Rot. Bonds9

About dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane

dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane (PubChem CID 143896151) has the molecular formula C21H45NO6 and a molecular weight of 407.59 g/mol. Its IUPAC name is dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane.

Molecular Properties

Compound Namedimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane
PubChem CID143896151
Molecular FormulaC21H45NO6
Molecular Weight407.59 g/mol
Exact Mass407.32
IUPAC Namedimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane
SMILESCC.CCCCCCC.COC(=O)CCC(NC(C)(C)C)C(=O)OC.O=CO
InChIInChI=1S/C11H21NO4.C7H16.C2H6.CH2O2/c1-11(2,3)12-8(10(14)16-5)6-7-9(13)15-4;1-3-5-7-6-4-2;1-2;2-1-3/h8,12H,6-7H2,1-5H3;3-7H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyFIPCWTSAAQXRME-UHFFFAOYSA-N
XLogP4.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
CID 158137325
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate
CID 88931900
dimethyl 4-nonylheptanedioate
CID 168749478
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
methyl 4-(tert-butylamino)-6-methyl-5-oxoheptanoate
CID 143900912

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane?
The IUPAC name of dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane (CID 143896151) is dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane.
What is the SMILES notation for dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane?
The canonical SMILES for dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane is CC.CCCCCCC.COC(=O)CCC(NC(C)(C)C)C(=O)OC.O=CO.
What is the InChIKey of dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane?
The InChIKey is FIPCWTSAAQXRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4.C7H16.C2H6.CH2O2/c1-11(2,3)12-8(10(14)16-5)6-7-9(13)15-4;1-3-5-7-6-4-2;1-2;2-1-3/h8,12H,6-7H2,1-5H3;3-7H2,1-2H3;1-2H3;1H,(H,2,3).
What are the key properties of dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane?
dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane has a molecular weight of 407.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane is sourced from PubChem (CID 143896151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).