2-(2-ethylhexanoylamino)hexanoic acid

C14H27NO3 — CID 43469873

IUPAC2-(2-ethylhexanoylamino)hexanoic acid
SMILESCCCCC(CC)C(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-7-9-11(6-3)13(16)15-12(14(17)18)10-8-5-2/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBMSIZSMLYSEHBL-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.96
Rot. Bonds10

About 2-(2-ethylhexanoylamino)hexanoic acid

2-(2-ethylhexanoylamino)hexanoic acid (PubChem CID 43469873) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-(2-ethylhexanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexanoylamino)hexanoic acid
PubChem CID43469873
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-(2-ethylhexanoylamino)hexanoic acid
SMILESCCCCC(CC)C(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-7-9-11(6-3)13(16)15-12(14(17)18)10-8-5-2/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBMSIZSMLYSEHBL-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
CID 81076563
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
6-(2-ethylhexanoylamino)-2-methylheptanoic acid
CID 65285585
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexanoylamino)hexanoic acid?
The IUPAC name of 2-(2-ethylhexanoylamino)hexanoic acid (CID 43469873) is 2-(2-ethylhexanoylamino)hexanoic acid.
What is the SMILES notation for 2-(2-ethylhexanoylamino)hexanoic acid?
The canonical SMILES for 2-(2-ethylhexanoylamino)hexanoic acid is CCCCC(CC)C(=O)NC(CCCC)C(=O)O.
What is the InChIKey of 2-(2-ethylhexanoylamino)hexanoic acid?
The InChIKey is BMSIZSMLYSEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-7-9-11(6-3)13(16)15-12(14(17)18)10-8-5-2/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-ethylhexanoylamino)hexanoic acid?
2-(2-ethylhexanoylamino)hexanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexanoylamino)hexanoic acid is sourced from PubChem (CID 43469873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).