3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid

C13H17NO5S — CID 81063437

IUPAC3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCC(CNC(=O)c1cccc(S(C)(=O)=O)c1)CC(=O)O
InChIInChI=1S/C13H17NO5S/c1-9(6-12(15)16)8-14-13(17)10-4-3-5-11(7-10)20(2,18)19/h3-5,7,9H,6,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyARYQRGZKMWCIDN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.93
Rot. Bonds6

About 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid

3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 81063437) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
PubChem CID81063437
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCC(CNC(=O)c1cccc(S(C)(=O)=O)c1)CC(=O)O
InChIInChI=1S/C13H17NO5S/c1-9(6-12(15)16)8-14-13(17)10-4-3-5-11(7-10)20(2,18)19/h3-5,7,9H,6,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyARYQRGZKMWCIDN-UHFFFAOYSA-N
XLogP0.93
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
4-benzamido-3-methylbutanoic acid
CID 81064617
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methylsulfonylbenzamide;hydrochloride
CID 119526864
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
N-(2-amino-2-cyclopropylethyl)-3-methylsulfonylbenzamide
CID 55243718
N-(3,3-diphenylpropyl)-3-methylsulfonylbenzamide
CID 26881037
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid (CID 81063437) is 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid is CC(CNC(=O)c1cccc(S(C)(=O)=O)c1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is ARYQRGZKMWCIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(6-12(15)16)8-14-13(17)10-4-3-5-11(7-10)20(2,18)19/h3-5,7,9H,6,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 81063437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).