3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid

C15H23NO3 — CID 114284796

IUPAC3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
SMILESCC(C)CC(C)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10(2)8-11(3)16-14(15(18)19)9-12-4-6-13(17)7-5-12/h4-7,10-11,14,16-17H,8-9H2,1-3H3,(H,18,19)
InChIKeyAFJRIOJGMPZSFE-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.41
Rot. Bonds7

About 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid

3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid (PubChem CID 114284796) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
PubChem CID114284796
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
SMILESCC(C)CC(C)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10(2)8-11(3)16-14(15(18)19)9-12-4-6-13(17)7-5-12/h4-7,10-11,14,16-17H,8-9H2,1-3H3,(H,18,19)
InChIKeyAFJRIOJGMPZSFE-UHFFFAOYSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propyl]amino]-4-methylpentanoic acid
CID 57107214
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid (CID 114284796) is 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid is CC(C)CC(C)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid?
The InChIKey is AFJRIOJGMPZSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)8-11(3)16-14(15(18)19)9-12-4-6-13(17)7-5-12/h4-7,10-11,14,16-17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid is sourced from PubChem (CID 114284796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).