2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid

C18H22N2O5 — CID 77326953

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid
SMILESCC(Nc1ccccc1)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C9H11NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-7(9(11)12)10-8-5-3-2-4-6-8/h1-4,8,11H,5,10H2,(H,12,13);2-7,10H,1H3,(H,11,12)
InChIKeyCPAPNVYUOFORFB-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.92
Rot. Bonds6

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid (PubChem CID 77326953) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid
PubChem CID77326953
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid
SMILESCC(Nc1ccccc1)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C9H11NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-7(9(11)12)10-8-5-3-2-4-6-8/h1-4,8,11H,5,10H2,(H,12,13);2-7,10H,1H3,(H,11,12)
InChIKeyCPAPNVYUOFORFB-UHFFFAOYSA-N
XLogP1.92
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid (CID 77326953) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid is CC(Nc1ccccc1)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid?
The InChIKey is CPAPNVYUOFORFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C9H11NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-7(9(11)12)10-8-5-3-2-4-6-8/h1-4,8,11H,5,10H2,(H,12,13);2-7,10H,1H3,(H,11,12).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid?
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-anilinopropanoic acid is sourced from PubChem (CID 77326953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).