2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid

C19H24N2O7 — CID 19842140

IUPAC2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)cc1O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H13NO4.C9H11NO3/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2-3,5,7,12H,4,11H2,1H3,(H,13,14);1-4,8,11H,5,10H2,(H,12,13)
InChIKeyRNRGAJIVQIPTCG-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.70
Rot. Bonds7

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

2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19842140) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
PubChem CID19842140
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)cc1O.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H13NO4.C9H11NO3/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2-3,5,7,12H,4,11H2,1H3,(H,13,14);1-4,8,11H,5,10H2,(H,12,13)
InChIKeyRNRGAJIVQIPTCG-UHFFFAOYSA-N
XLogP0.70
TPSA176.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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;methoxymethanol
CID 70443356
(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
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
CID 175932180
CID 175932180
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid (CID 19842140) is 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid is COc1ccc(CC(N)C(=O)O)cc1O.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is RNRGAJIVQIPTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.C9H11NO3/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2-3,5,7,12H,4,11H2,1H3,(H,13,14);1-4,8,11H,5,10H2,(H,12,13).
What are the key properties of 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid?
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 392.41 g/mol, XLogP of 0.70, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19842140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).