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

C13H17NO5 — CID 107702413

IUPAC2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-4-13(2,12(18)19)14-11(17)8-5-9(15)7-10(16)6-8/h5-7,15-16H,3-4H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyCMFGRUNIFFZJHS-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.47
Rot. Bonds5

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

2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid (PubChem CID 107702413) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
PubChem CID107702413
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-4-13(2,12(18)19)14-11(17)8-5-9(15)7-10(16)6-8/h5-7,15-16H,3-4H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyCMFGRUNIFFZJHS-UHFFFAOYSA-N
XLogP1.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichloro-4-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 43619029
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpropanoic acid
CID 107702490
2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
CID 43619133
2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43618545
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
2-[(2-hydroxy-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 43618664
2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid
CID 60811704
2-methyl-2-(1H-pyrrole-2-carbonylamino)pentanoic acid
CID 43618481
3,5-dihydroxy-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 103944768
2-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79792550

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid (CID 107702413) is 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)c1cc(O)cc(O)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is CMFGRUNIFFZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-4-13(2,12(18)19)14-11(17)8-5-9(15)7-10(16)6-8/h5-7,15-16H,3-4H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid?
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.47, 5 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]-2-methylpentanoic acid is sourced from PubChem (CID 107702413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).