3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid

C17H16N2O10 — CID 15957853

IUPAC3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid
SMILESO=C(NC(CNC(=O)c1ccc(O)c(O)c1O)C(=O)O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H16N2O10/c20-9-2-1-7(12(23)14(9)25)16(27)18-5-8(17(28)29)19-15(26)6-3-10(21)13(24)11(22)4-6/h1-4,8,20-25H,5H2,(H,18,27)(H,19,26)(H,28,29)
InChIKeyIMVISWRTYOMANL-UHFFFAOYSA-N
MW408.32 g/mol
LogP-0.47
Rot. Bonds6

About 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid

3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid (PubChem CID 15957853) has the molecular formula C17H16N2O10 and a molecular weight of 408.32 g/mol. Its IUPAC name is 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid
PubChem CID15957853
Molecular FormulaC17H16N2O10
Molecular Weight408.32 g/mol
Exact Mass408.08
IUPAC Name3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid
SMILESO=C(NC(CNC(=O)c1ccc(O)c(O)c1O)C(=O)O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H16N2O10/c20-9-2-1-7(12(23)14(9)25)16(27)18-5-8(17(28)29)19-15(26)6-3-10(21)13(24)11(22)4-6/h1-4,8,20-25H,5H2,(H,18,27)(H,19,26)(H,28,29)
InChIKeyIMVISWRTYOMANL-UHFFFAOYSA-N
XLogP-0.47
TPSA216.88 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
CID 15957861
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
(2R)-2-[(5-chloro-2-hydroxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004943
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
2,3,4-trihydroxy-N-(2-hydroxyethyl)benzamide
CID 141183916
3-[(2,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107721718
(2S)-2,3-bis[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 166903417
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22661316
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]pentanoic acid
CID 107563235

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid (CID 15957853) is 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid is O=C(NC(CNC(=O)c1ccc(O)c(O)c1O)C(=O)O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid?
The InChIKey is IMVISWRTYOMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O10/c20-9-2-1-7(12(23)14(9)25)16(27)18-5-8(17(28)29)19-15(26)6-3-10(21)13(24)11(22)4-6/h1-4,8,20-25H,5H2,(H,18,27)(H,19,26)(H,28,29).
What are the key properties of 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid?
3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid has a molecular weight of 408.32 g/mol, XLogP of -0.47, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 15957853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).