3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid

C16H25NO2 — CID 64559425

IUPAC3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid
SMILESCCC(CC)C(C)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-4-13(5-2)12(3)17-11-15(16(18)19)14-9-7-6-8-10-14/h6-10,12-13,15,17H,4-5,11H2,1-3H3,(H,18,19)
InChIKeyLNDLJIZBANIGKA-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.27
Rot. Bonds8

About 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid

3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid (PubChem CID 64559425) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid
PubChem CID64559425
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid
SMILESCCC(CC)C(C)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-4-13(5-2)12(3)17-11-15(16(18)19)14-9-7-6-8-10-14/h6-10,12-13,15,17H,4-5,11H2,1-3H3,(H,18,19)
InChIKeyLNDLJIZBANIGKA-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-(2-ethylanilino)-2-phenylpropanoic acid
CID 64566858
3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-phenylpropanoic acid
CID 64559399
1-(3-ethylpentan-2-ylamino)-3-(1-phenylethoxy)propan-2-ol
CID 63837243
3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
CID 62884693
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
CID 64558637
3-(octan-4-ylamino)-2-phenylpropanoic acid
CID 106019948
3-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylpropanoic acid
CID 81399651
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid (CID 64559425) is 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid is CCC(CC)C(C)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid?
The InChIKey is LNDLJIZBANIGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-13(5-2)12(3)17-11-15(16(18)19)14-9-7-6-8-10-14/h6-10,12-13,15,17H,4-5,11H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid?
3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 64559425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).