2-(1-phenylpentan-2-ylamino)hexanoic acid

C17H27NO2 — CID 122039601

IUPAC2-(1-phenylpentan-2-ylamino)hexanoic acid
SMILESCCCCC(NC(CCC)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-3-5-12-16(17(19)20)18-15(9-4-2)13-14-10-7-6-8-11-14/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)
InChIKeyNEZNGDLUJRJKKL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.63
Rot. Bonds10

About 2-(1-phenylpentan-2-ylamino)hexanoic acid

2-(1-phenylpentan-2-ylamino)hexanoic acid (PubChem CID 122039601) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(1-phenylpentan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name2-(1-phenylpentan-2-ylamino)hexanoic acid
PubChem CID122039601
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-(1-phenylpentan-2-ylamino)hexanoic acid
SMILESCCCCC(NC(CCC)Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-3-5-12-16(17(19)20)18-15(9-4-2)13-14-10-7-6-8-11-14/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)
InChIKeyNEZNGDLUJRJKKL-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
2-(1-phenylpentan-2-ylamino)propanoic acid
CID 122035581
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid
CID 122039602
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
CID 68969533
2-(octan-4-ylamino)butanoic acid
CID 106019964
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-amino-N-(1-phenylpentan-2-yl)propanamide
CID 119317190
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpentan-2-ylamino)hexanoic acid?
The IUPAC name of 2-(1-phenylpentan-2-ylamino)hexanoic acid (CID 122039601) is 2-(1-phenylpentan-2-ylamino)hexanoic acid.
What is the SMILES notation for 2-(1-phenylpentan-2-ylamino)hexanoic acid?
The canonical SMILES for 2-(1-phenylpentan-2-ylamino)hexanoic acid is CCCCC(NC(CCC)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1-phenylpentan-2-ylamino)hexanoic acid?
The InChIKey is NEZNGDLUJRJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-12-16(17(19)20)18-15(9-4-2)13-14-10-7-6-8-11-14/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2-(1-phenylpentan-2-ylamino)hexanoic acid?
2-(1-phenylpentan-2-ylamino)hexanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpentan-2-ylamino)hexanoic acid is sourced from PubChem (CID 122039601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).