2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid

C19H22N2O5S — CID 119233760

IUPAC2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1NS(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-13-8-9-15(11-17(13)21-27(2,25)26)18(22)20-12-16(19(23)24)10-14-6-4-3-5-7-14/h3-9,11,16,21H,10,12H2,1-2H3,(H,20,22)(H,23,24)
InChIKeySGBSSOWSOZREQR-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.04
Rot. Bonds8

About 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid

2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid (PubChem CID 119233760) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
PubChem CID119233760
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1NS(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-13-8-9-15(11-17(13)21-27(2,25)26)18(22)20-12-16(19(23)24)10-14-6-4-3-5-7-14/h3-9,11,16,21H,10,12H2,1-2H3,(H,20,22)(H,23,24)
InChIKeySGBSSOWSOZREQR-UHFFFAOYSA-N
XLogP2.04
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119225437
2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 119233654
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
N-benzyl-3-(methanesulfonamido)-N-(2-methoxyethyl)-4-methylbenzamide
CID 38702132
2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
CID 120525195
2-benzyl-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 119233951
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
3-(methanesulfonamido)-4-methyl-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99443545
4-chloro-3-(methanesulfonamido)-N-[(2S)-3-methyl-2-phenylbutyl]benzamide
CID 52514330
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(methanesulfonamido)-4-methylbenzamide
CID 60571336

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid (CID 119233760) is 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid is Cc1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)cc1NS(C)(=O)=O.
What is the InChIKey of 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
The InChIKey is SGBSSOWSOZREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-8-9-15(11-17(13)21-27(2,25)26)18(22)20-12-16(19(23)24)10-14-6-4-3-5-7-14/h3-9,11,16,21H,10,12H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 119233760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).