2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride

C12H17ClN2O4 — CID 171150433

IUPAC2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8;/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18);1H
InChIKeyRALSEZWFSSOPKE-UHFFFAOYSA-N
MW288.73 g/mol
LogP0.27
Rot. Bonds5

About 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride

2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride (PubChem CID 171150433) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
PubChem CID171150433
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8;/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18);1H
InChIKeyRALSEZWFSSOPKE-UHFFFAOYSA-N
XLogP0.27
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234551
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18218358
4-(2-aminopropanoylamino)-5-[[4-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234688
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234452
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233472

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride (CID 171150433) is 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.Cl.
What is the InChIKey of 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
The InChIKey is RALSEZWFSSOPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8;/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18);1H.
What are the key properties of 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 171150433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).