2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid

C14H19NO5S — CID 65217875

IUPAC2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(S(C)(=O)=O)ccc1C)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-10(14(17)18)8-15-13(16)12-7-11(21(3,19)20)6-5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBJUPDHWYEDVRAF-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.24
Rot. Bonds6

About 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid

2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid (PubChem CID 65217875) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
PubChem CID65217875
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(S(C)(=O)=O)ccc1C)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-10(14(17)18)8-15-13(16)12-7-11(21(3,19)20)6-5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBJUPDHWYEDVRAF-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
CID 65223109
2-methyl-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 62692492
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 120703082
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
2-methyl-N-[3-(methylamino)propyl]-5-methylsulfonylbenzamide;hydrochloride
CID 119432199
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 51145074
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 78768992

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid (CID 65217875) is 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(S(C)(=O)=O)ccc1C)C(=O)O.
What is the InChIKey of 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid?
The InChIKey is BJUPDHWYEDVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-10(14(17)18)8-15-13(16)12-7-11(21(3,19)20)6-5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid?
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65217875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).