2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid

C14H19NO5S — CID 43618545

IUPAC2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-8-14(2,13(17)18)15-12(16)10-6-5-7-11(9-10)21(3,19)20/h5-7,9H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVHWCXLVJCDCMPH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.46
Rot. Bonds6

About 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid

2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid (PubChem CID 43618545) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
PubChem CID43618545
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-8-14(2,13(17)18)15-12(16)10-6-5-7-11(9-10)21(3,19)20/h5-7,9H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVHWCXLVJCDCMPH-UHFFFAOYSA-N
XLogP1.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide
CID 103945844
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
2-cyclopropyl-2-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 43341336
2-[[3-(furan-3-yl)benzoyl]amino]-2-methylpentanoic acid
CID 120516946
methyl 2-methyl-2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]pentanoate
CID 55670206
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
CID 107702413
2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-2-methylpentanoic acid
CID 97315366
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 120516977
N-bromo-3-methylsulfonylbenzamide
CID 174925666
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
CID 43619133

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid (CID 43618545) is 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid is CCCC(C)(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The InChIKey is VHWCXLVJCDCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-8-14(2,13(17)18)15-12(16)10-6-5-7-11(9-10)21(3,19)20/h5-7,9H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 43618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).