2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid

C22H30N4O8 — CID 174518472

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3.C9H11NO2.C4H8N2O3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);2H,1,5H2,(H2,6,7)(H,8,9)
InChIKeyUHWUKPHVEHTPPN-UHFFFAOYSA-N
MW478.50 g/mol
LogP-0.74
Rot. Bonds9

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid (PubChem CID 174518472) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
PubChem CID174518472
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3.C9H11NO2.C4H8N2O3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);2H,1,5H2,(H2,6,7)(H,8,9)
InChIKeyUHWUKPHVEHTPPN-UHFFFAOYSA-N
XLogP-0.74
TPSA253.28 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 5-0.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174159961
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
CID 67854900
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 70284210
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(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-aminoacetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 66894742
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 57368433
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid (CID 174518472) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid is NC(=O)CC(N)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid?
The InChIKey is UHWUKPHVEHTPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C9H11NO2.C4H8N2O3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);2H,1,5H2,(H2,6,7)(H,8,9).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid?
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid has a molecular weight of 478.50 g/mol, XLogP of -0.74, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 174518472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).