3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid

C16H25NO3 — CID 82328472

IUPAC3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
SMILESCCC(CO)N(CC(C)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-4-15(11-18)17(10-12(2)16(19)20)13(3)14-8-6-5-7-9-14/h5-9,12-13,15,18H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyCELQFGPOVVSKHV-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.54
Rot. Bonds8

About 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid

3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid (PubChem CID 82328472) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
PubChem CID82328472
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
SMILESCCC(CO)N(CC(C)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-4-15(11-18)17(10-12(2)16(19)20)13(3)14-8-6-5-7-9-14/h5-9,12-13,15,18H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyCELQFGPOVVSKHV-UHFFFAOYSA-N
XLogP2.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid (CID 82328472) is 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid is CCC(CO)N(CC(C)C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
The InChIKey is CELQFGPOVVSKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-15(11-18)17(10-12(2)16(19)20)13(3)14-8-6-5-7-9-14/h5-9,12-13,15,18H,4,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid?
3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).