(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid

C15H21NO4 — CID 28777757

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
SMILESCC(C)CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)3-8-14(18)16-13(15(19)20)9-11-4-6-12(17)7-5-11/h4-7,10,13,17H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t13-/m1/s1
InChIKeyJTBLHXSTTJUWET-CYBMUJFWSA-N
MW279.34 g/mol
LogP1.94
Rot. Bonds7

About (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid (PubChem CID 28777757) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
PubChem CID28777757
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
SMILESCC(C)CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)3-8-14(18)16-13(15(19)20)9-11-4-6-12(17)7-5-11/h4-7,10,13,17H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t13-/m1/s1
InChIKeyJTBLHXSTTJUWET-CYBMUJFWSA-N
XLogP1.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 103940319
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid (CID 28777757) is (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid is CC(C)CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid?
The InChIKey is JTBLHXSTTJUWET-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)3-8-14(18)16-13(15(19)20)9-11-4-6-12(17)7-5-11/h4-7,10,13,17H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid is sourced from PubChem (CID 28777757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).