2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H15NO7 — CID 107702824

IUPAC2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C13H15NO7/c1-21-11(17)3-2-10(13(19)20)14-12(18)7-4-8(15)6-9(16)5-7/h4-6,10,15-16H,2-3H2,1H3,(H,14,18)(H,19,20)
InChIKeyFNTXQYCQMIDXAD-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.23
Rot. Bonds6

About 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107702824) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107702824
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C13H15NO7/c1-21-11(17)3-2-10(13(19)20)14-12(18)7-4-8(15)6-9(16)5-7/h4-6,10,15-16H,2-3H2,1H3,(H,14,18)(H,19,20)
InChIKeyFNTXQYCQMIDXAD-UHFFFAOYSA-N
XLogP0.23
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107702824) is 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1cc(O)cc(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is FNTXQYCQMIDXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-21-11(17)3-2-10(13(19)20)14-12(18)7-4-8(15)6-9(16)5-7/h4-6,10,15-16H,2-3H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 297.26 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107702824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).