5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid

C12H15NO5 — CID 107728107

IUPAC5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO5/c14-9-5-4-8(7-10(9)15)12(18)13-6-2-1-3-11(16)17/h4-5,7,14-15H,1-3,6H2,(H,13,18)(H,16,17)
InChIKeyDRYJFLRYWMCXQM-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.08
Rot. Bonds6

About 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid

5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid (PubChem CID 107728107) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
PubChem CID107728107
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO5/c14-9-5-4-8(7-10(9)15)12(18)13-6-2-1-3-11(16)17/h4-5,7,14-15H,1-3,6H2,(H,13,18)(H,16,17)
InChIKeyDRYJFLRYWMCXQM-UHFFFAOYSA-N
XLogP1.08
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
6-[(4-hydroxy-3-methoxybenzoyl)amino]hexanoic acid
CID 54200792
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
10-[(3,4-dihydroxybenzoyl)amino]decyl-triphenylphosphanium bromide
CID 155520813

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid?
The IUPAC name of 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid (CID 107728107) is 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid is O=C(O)CCCCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid?
The InChIKey is DRYJFLRYWMCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-9-5-4-8(7-10(9)15)12(18)13-6-2-1-3-11(16)17/h4-5,7,14-15H,1-3,6H2,(H,13,18)(H,16,17).
What are the key properties of 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid?
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107728107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).