2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid

C12H11NO5 — CID 107702805

IUPAC2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C12H11NO5/c1-2-3-10(12(17)18)13-11(16)7-4-8(14)6-9(15)5-7/h1,4-6,10,14-15H,3H2,(H,13,16)(H,17,18)
InChIKeyBDVQTIMAJBOQFI-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.30
Rot. Bonds4

About 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid

2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid (PubChem CID 107702805) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
PubChem CID107702805
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C12H11NO5/c1-2-3-10(12(17)18)13-11(16)7-4-8(14)6-9(15)5-7/h1,4-6,10,14-15H,3H2,(H,13,16)(H,17,18)
InChIKeyBDVQTIMAJBOQFI-UHFFFAOYSA-N
XLogP0.30
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
CID 107670902
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
CID 103579335
2-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pent-4-ynoic acid
CID 102710831
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid
CID 107737068
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
3,5-dihydroxy-N-(3-methylbutan-2-yl)benzamide
CID 103891766
2-(3-methylpentanoylamino)pent-4-ynoic acid
CID 114873842
3,5-dihydroxy-N-(4-methylpentan-2-yl)benzamide
CID 91649720
3,5-dihydroxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 104939035

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid (CID 107702805) is 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid is C#CCC(NC(=O)c1cc(O)cc(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid?
The InChIKey is BDVQTIMAJBOQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-2-3-10(12(17)18)13-11(16)7-4-8(14)6-9(15)5-7/h1,4-6,10,14-15H,3H2,(H,13,16)(H,17,18).
What are the key properties of 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid?
2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 107702805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).