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

C19H21NO5S — CID 119242930

IUPAC2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-13-4-3-5-14(10-13)11-16(19(22)23)12-20-18(21)15-6-8-17(9-7-15)26(2,24)25/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySGXVVLKDIFNFCR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.07
Rot. Bonds7

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

2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119242930) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119242930
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-13-4-3-5-14(10-13)11-16(19(22)23)12-20-18(21)15-6-8-17(9-7-15)26(2,24)25/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySGXVVLKDIFNFCR-UHFFFAOYSA-N
XLogP2.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243250
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
CID 65223109
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
CID 119242843
2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526768
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid (CID 119242930) is 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid is Cc1cccc(CC(CNC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is SGXVVLKDIFNFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-4-3-5-14(10-13)11-16(19(22)23)12-20-18(21)15-6-8-17(9-7-15)26(2,24)25/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119242930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).