2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid

C18H32N4O8 — CID 135206229

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
SMILESNC(CO)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C9H11NO3.C6H14N2O2.C3H7NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);2,5H,1,4H2,(H,6,7)
InChIKeyISKXVHAICXXNTJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP-1.74
Rot. Bonds10

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid (PubChem CID 135206229) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
PubChem CID135206229
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
SMILESNC(CO)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C9H11NO3.C6H14N2O2.C3H7NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);2,5H,1,4H2,(H,6,7)
InChIKeyISKXVHAICXXNTJ-UHFFFAOYSA-N
XLogP-1.74
TPSA256.44 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 5-1.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(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;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);(2S)-2-aminopentanedioic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid
CID 157074554
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-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid (CID 135206229) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid is NC(CO)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid?
The InChIKey is ISKXVHAICXXNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C6H14N2O2.C3H7NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;4-2(1-5)3(6)7/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);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;2,6-diaminohexanoic acid?
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid has a molecular weight of 432.47 g/mol, XLogP of -1.74, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 135206229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).