3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid

C16H25NO3 — CID 64567111

IUPAC3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid
SMILESCCC(CC)N(CCO)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-3-14(4-2)17(10-11-18)12-15(16(19)20)13-8-6-5-7-9-13/h5-9,14-15,18H,3-4,10-12H2,1-2H3,(H,19,20)
InChIKeyIZZZVFIQEUJICJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.34
Rot. Bonds9

About 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid

3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid (PubChem CID 64567111) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid
PubChem CID64567111
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid
SMILESCCC(CC)N(CCO)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-3-14(4-2)17(10-11-18)12-15(16(19)20)13-8-6-5-7-9-13/h5-9,14-15,18H,3-4,10-12H2,1-2H3,(H,19,20)
InChIKeyIZZZVFIQEUJICJ-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-phenylpropanoic acid
CID 107480863
2-(diethylamino)ethanol;2-phenylpentanoic acid;hydrochloride
CID 21117618
N-(3-hydroxypropyl)-2-phenyl-N-propan-2-ylbutanamide
CID 54917384
2-[butyl(2-hydroxyethyl)amino]-2-phenylacetic acid
CID 61446531
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylbutanamide
CID 107482538
2-[[bis(2-hydroxyethyl)amino]-phenylmethyl]propanedioic acid
CID 54452886
4-ethyl-2-phenylhexanoic acid
CID 81009184
2-[benzhydryl(ethyl)amino]ethanol
CID 131843300
3-[[methyl(pentan-3-yl)carbamoyl]amino]-2-phenylpropanoic acid
CID 62877970
ethyl 2-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylacetate
CID 106677068
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-phenylpropanoic acid
CID 63068325

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid (CID 64567111) is 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid is CCC(CC)N(CCO)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid?
The InChIKey is IZZZVFIQEUJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-14(4-2)17(10-11-18)12-15(16(19)20)13-8-6-5-7-9-13/h5-9,14-15,18H,3-4,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid?
3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 64567111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).