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

C12H18N2O6 — CID 22500201

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
SMILESNC(CO)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C3H7NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);2,5H,1,4H2,(H,6,7)
InChIKeyVOFRQLQQHUASIP-UHFFFAOYSA-N
MW286.28 g/mol
LogP-1.26
Rot. Bonds5

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

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid (PubChem CID 22500201) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
PubChem CID22500201
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
SMILESNC(CO)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C3H7NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);2,5H,1,4H2,(H,6,7)
InChIKeyVOFRQLQQHUASIP-UHFFFAOYSA-N
XLogP-1.26
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
CID 135206229

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid (CID 22500201) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid is NC(CO)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid?
The InChIKey is VOFRQLQQHUASIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C3H7NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);2,5H,1,4H2,(H,6,7).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid?
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid has a molecular weight of 286.28 g/mol, XLogP of -1.26, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid is sourced from PubChem (CID 22500201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).