6-(2-ethylhexanoylamino)-2-methylheptanoic acid

C16H31NO3 — CID 65285585

IUPAC6-(2-ethylhexanoylamino)-2-methylheptanoic acid
SMILESCCCCC(CC)C(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-5-7-11-14(6-2)15(18)17-13(4)10-8-9-12(3)16(19)20/h12-14H,5-11H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyZQUPMOADNCSFID-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.60
Rot. Bonds11

About 6-(2-ethylhexanoylamino)-2-methylheptanoic acid

6-(2-ethylhexanoylamino)-2-methylheptanoic acid (PubChem CID 65285585) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 6-(2-ethylhexanoylamino)-2-methylheptanoic acid.

Molecular Properties

Compound Name6-(2-ethylhexanoylamino)-2-methylheptanoic acid
PubChem CID65285585
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name6-(2-ethylhexanoylamino)-2-methylheptanoic acid
SMILESCCCCC(CC)C(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C16H31NO3/c1-5-7-11-14(6-2)15(18)17-13(4)10-8-9-12(3)16(19)20/h12-14H,5-11H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyZQUPMOADNCSFID-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
N-[(2S)-1-aminopropan-2-yl]-2-ethylhexanamide
CID 120504739
N-butan-2-yl-2-propylhexanamide
CID 173163059
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
CID 81076563
N-(3,3-dimethylbutan-2-yl)-2-ethylhexanamide
CID 58709489
calcium;hydride;2-methylhexanoic acid
CID 173227921
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexanoylamino)-2-methylheptanoic acid?
The IUPAC name of 6-(2-ethylhexanoylamino)-2-methylheptanoic acid (CID 65285585) is 6-(2-ethylhexanoylamino)-2-methylheptanoic acid.
What is the SMILES notation for 6-(2-ethylhexanoylamino)-2-methylheptanoic acid?
The canonical SMILES for 6-(2-ethylhexanoylamino)-2-methylheptanoic acid is CCCCC(CC)C(=O)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 6-(2-ethylhexanoylamino)-2-methylheptanoic acid?
The InChIKey is ZQUPMOADNCSFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-7-11-14(6-2)15(18)17-13(4)10-8-9-12(3)16(19)20/h12-14H,5-11H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 6-(2-ethylhexanoylamino)-2-methylheptanoic acid?
6-(2-ethylhexanoylamino)-2-methylheptanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexanoylamino)-2-methylheptanoic acid is sourced from PubChem (CID 65285585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).