3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid

C13H17NO4 — CID 66172550

IUPAC3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cccc(C(=O)NCC(C)(O)C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-10(9(8)2)11(15)14-7-13(3,18)12(16)17/h4-6,18H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHDZAGDPRGPDOEE-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.87
Rot. Bonds4

About 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172550) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172550
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cccc(C(=O)NCC(C)(O)C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-10(9(8)2)11(15)14-7-13(3,18)12(16)17/h4-6,18H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHDZAGDPRGPDOEE-UHFFFAOYSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 66172396
3-[(2,3-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172000
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3-dimethylbenzamide
CID 103682088
3-[(2-aminobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174920
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216
2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid
CID 154862376
N-(2-hydroxy-2-phenylpropyl)-2-methylbenzamide
CID 110663960
3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81109719
3-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174598
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
2,3-dimethylbenzohydrazide
CID 16790549
2,3-dimethyl-N-(2-phenylethyl)benzamide
CID 7732731

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 66172550) is 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is Cc1cccc(C(=O)NCC(C)(O)C(=O)O)c1C.
What is the InChIKey of 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HDZAGDPRGPDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-4-6-10(9(8)2)11(15)14-7-13(3,18)12(16)17/h4-6,18H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).