2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid

C13H15NO6 — CID 60830283

IUPAC2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
SMILESCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1O
InChIInChI=1S/C13H15NO6/c1-7-2-3-8(6-10(7)15)12(18)14-9(13(19)20)4-5-11(16)17/h2-3,6,9,15H,4-5H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyLLAVJQPUKKNBJJ-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.75
Rot. Bonds6

About 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid

2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid (PubChem CID 60830283) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
PubChem CID60830283
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
SMILESCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1O
InChIInChI=1S/C13H15NO6/c1-7-2-3-8(6-10(7)15)12(18)14-9(13(19)20)4-5-11(16)17/h2-3,6,9,15H,4-5H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyLLAVJQPUKKNBJJ-UHFFFAOYSA-N
XLogP0.75
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 16778253
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid (CID 60830283) is 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid is Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1O.
What is the InChIKey of 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid?
The InChIKey is LLAVJQPUKKNBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-7-2-3-8(6-10(7)15)12(18)14-9(13(19)20)4-5-11(16)17/h2-3,6,9,15H,4-5H2,1H3,(H,14,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid?
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 60830283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).