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

C12H17ClN2O4 — CID 139026475

IUPAC2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.NCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H16N2O4.ClH/c13-6-5-11(16)14-10(12(17)18)7-8-1-3-9(15)4-2-8;/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18);1H
InChIKeyHAMUIHCDAORMGB-UHFFFAOYSA-N
MW288.73 g/mol
LogP0.27
Rot. Bonds6

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

2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride (PubChem CID 139026475) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
PubChem CID139026475
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
SMILESCl.NCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H16N2O4.ClH/c13-6-5-11(16)14-10(12(17)18)7-8-1-3-9(15)4-2-8;/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18);1H
InChIKeyHAMUIHCDAORMGB-UHFFFAOYSA-N
XLogP0.27
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(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
2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220980

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride (CID 139026475) is 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride is Cl.NCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
The InChIKey is HAMUIHCDAORMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c13-6-5-11(16)14-10(12(17)18)7-8-1-3-9(15)4-2-8;/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18);1H.
What are the key properties of 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride?
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 139026475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).