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

C13H17NO5S — CID 80537996

IUPAC2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-9(13(16)17)6-7-14-12(15)10-4-3-5-11(8-10)20(2,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFWPWBICFWGGIHY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.93
Rot. Bonds6

About 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid

2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 80537996) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
PubChem CID80537996
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-9(13(16)17)6-7-14-12(15)10-4-3-5-11(8-10)20(2,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFWPWBICFWGGIHY-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-(3,3-diphenylpropyl)-3-methylsulfonylbenzamide
CID 26881037
4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
CID 80540452
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
N-(6-iodohexyl)-3-methylsulfonylbenzamide
CID 107848585
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid (CID 80537996) is 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid is CC(CCNC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is FWPWBICFWGGIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(13(16)17)6-7-14-12(15)10-4-3-5-11(8-10)20(2,18)19/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
2-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 2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 80537996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).