4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid

C13H15NO8 — CID 174408149

IUPAC4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H15NO8/c14-8(5-6-1-3-7(15)4-2-6)12(20)22-13(21)10(17)9(16)11(18)19/h1-4,8-10,15-17H,5,14H2,(H,18,19)/t8-,9?,10?/m0/s1
InChIKeyWRVUBCDCUZXCIA-IDKOKCKLSA-N
MW313.26 g/mol
LogP-1.86
Rot. Bonds6

About 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid

4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 174408149) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID174408149
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C13H15NO8/c14-8(5-6-1-3-7(15)4-2-6)12(20)22-13(21)10(17)9(16)11(18)19/h1-4,8-10,15-17H,5,14H2,(H,18,19)/t8-,9?,10?/m0/s1
InChIKeyWRVUBCDCUZXCIA-IDKOKCKLSA-N
XLogP-1.86
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
(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
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid (CID 174408149) is 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is WRVUBCDCUZXCIA-IDKOKCKLSA-N. The full InChI is InChI=1S/C13H15NO8/c14-8(5-6-1-3-7(15)4-2-6)12(20)22-13(21)10(17)9(16)11(18)19/h1-4,8-10,15-17H,5,14H2,(H,18,19)/t8-,9?,10?/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid?
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 313.26 g/mol, XLogP of -1.86, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 174408149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).