3-(octan-4-ylamino)-2-phenylpropanoic acid

C17H27NO2 — CID 106019948

IUPAC3-(octan-4-ylamino)-2-phenylpropanoic acid
SMILESCCCCC(CCC)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-5-12-15(9-4-2)18-13-16(17(19)20)14-10-7-6-8-11-14/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)
InChIKeyIHIRDKRIZQONMA-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.80
Rot. Bonds10

About 3-(octan-4-ylamino)-2-phenylpropanoic acid

3-(octan-4-ylamino)-2-phenylpropanoic acid (PubChem CID 106019948) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(octan-4-ylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(octan-4-ylamino)-2-phenylpropanoic acid
PubChem CID106019948
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(octan-4-ylamino)-2-phenylpropanoic acid
SMILESCCCCC(CCC)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-5-12-15(9-4-2)18-13-16(17(19)20)14-10-7-6-8-11-14/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3,(H,19,20)
InChIKeyIHIRDKRIZQONMA-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-hydroxy-3-(octan-4-ylamino)-2-phenylpropanimidamide
CID 106019387
3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
CID 107145420
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid
CID 64559425
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-amino-N-octan-4-yl-3-phenylpropanamide
CID 103823881
4-methyl-2-phenylheptanoic acid
CID 65430207
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid
CID 106349646
N-(2-phenylethyl)octan-4-amine
CID 11128217
butan-2-one;N-methyl-2-phenylhexanamide
CID 143353676

Frequently Asked Questions

What is the IUPAC name of 3-(octan-4-ylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(octan-4-ylamino)-2-phenylpropanoic acid (CID 106019948) is 3-(octan-4-ylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(octan-4-ylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(octan-4-ylamino)-2-phenylpropanoic acid is CCCCC(CCC)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(octan-4-ylamino)-2-phenylpropanoic acid?
The InChIKey is IHIRDKRIZQONMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-12-15(9-4-2)18-13-16(17(19)20)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 3-(octan-4-ylamino)-2-phenylpropanoic acid?
3-(octan-4-ylamino)-2-phenylpropanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octan-4-ylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 106019948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).