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

C19H20N2O10 — CID 15957861

IUPAC2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
SMILESO=C(NCCCC(NC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H20N2O10/c22-11-4-8(5-12(23)15(11)26)17(28)20-3-1-2-10(19(30)31)21-18(29)9-6-13(24)16(27)14(25)7-9/h4-7,10,22-27H,1-3H2,(H,20,28)(H,21,29)(H,30,31)
InChIKeySEKAUTOELDKFPJ-UHFFFAOYSA-N
MW436.37 g/mol
LogP0.31
Rot. Bonds8

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

2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid (PubChem CID 15957861) has the molecular formula C19H20N2O10 and a molecular weight of 436.37 g/mol. Its IUPAC name is 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
PubChem CID15957861
Molecular FormulaC19H20N2O10
Molecular Weight436.37 g/mol
Exact Mass436.11
IUPAC Name2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
SMILESO=C(NCCCC(NC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H20N2O10/c22-11-4-8(5-12(23)15(11)26)17(28)20-3-1-2-10(19(30)31)21-18(29)9-6-13(24)16(27)14(25)7-9/h4-7,10,22-27H,1-3H2,(H,20,28)(H,21,29)(H,30,31)
InChIKeySEKAUTOELDKFPJ-UHFFFAOYSA-N
XLogP0.31
TPSA216.88 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 50.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-[(4-chlorobenzoyl)amino]-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 3043980
N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782854
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
CID 71617928
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid
CID 15957853
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride
CID 134157962
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide
CID 118731888

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid?
The IUPAC name of 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid (CID 15957861) is 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid?
The canonical SMILES for 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid is O=C(NCCCC(NC(=O)c1cc(O)c(O)c(O)c1)C(=O)O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid?
The InChIKey is SEKAUTOELDKFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O10/c22-11-4-8(5-12(23)15(11)26)17(28)20-3-1-2-10(19(30)31)21-18(29)9-6-13(24)16(27)14(25)7-9/h4-7,10,22-27H,1-3H2,(H,20,28)(H,21,29)(H,30,31).
What are the key properties of 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid?
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid has a molecular weight of 436.37 g/mol, XLogP of 0.31, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 15957861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).