6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid

C13H24N2O4 — CID 54874830

IUPAC6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)14-10(16)9-15(4)11(17)7-5-6-8-12(18)19/h5-9H2,1-4H3,(H,14,16)(H,18,19)
InChIKeyBUOCWNLYPQPRLL-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.00
Rot. Bonds7

About 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid

6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid (PubChem CID 54874830) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
PubChem CID54874830
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)14-10(16)9-15(4)11(17)7-5-6-8-12(18)19/h5-9H2,1-4H3,(H,14,16)(H,18,19)
InChIKeyBUOCWNLYPQPRLL-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbutanamide
CID 60936943
N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbutanamide
CID 60717641
2-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethoxy]acetic acid
CID 61329426
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-oxobutanamide
CID 60951663
6-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 60951961
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 18118114
5-[[3-(tert-butylamino)-3-oxopropyl]amino]pentanoic acid
CID 103263111
N,N'-ditert-butylhexanediamide
CID 3593481
8-[ethyl(methyl)amino]-8-oxooctanoic acid
CID 175615328
6-[[2-(tert-butylamino)-2-oxoethyl]amino]hexanoic acid
CID 115356547
(Z)-4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167926
6-[2-(dimethylamino)ethyl-methylamino]-6-oxohexanoic acid
CID 63694639

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid (CID 54874830) is 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid is CN(CC(=O)NC(C)(C)C)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid?
The InChIKey is BUOCWNLYPQPRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)14-10(16)9-15(4)11(17)7-5-6-8-12(18)19/h5-9H2,1-4H3,(H,14,16)(H,18,19).
What are the key properties of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid?
6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54874830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).