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

C14H19NO5S — CID 16774130

IUPAC3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-9(2)12(14(17)18)15-13(16)10-6-5-7-11(8-10)21(3,19)20/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZBXOUAKZHVKFQO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.32
Rot. Bonds6

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

3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid (PubChem CID 16774130) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
PubChem CID16774130
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-9(2)12(14(17)18)15-13(16)10-6-5-7-11(8-10)21(3,19)20/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZBXOUAKZHVKFQO-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119193995
2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
CID 119211489
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
CID 119194080
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid (CID 16774130) is 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid is CCC(C)C(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
The InChIKey is ZBXOUAKZHVKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-9(2)12(14(17)18)15-13(16)10-6-5-7-11(8-10)21(3,19)20/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid?
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 16774130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).