2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid

C20H23NO5S — CID 120541350

IUPAC2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)C(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23NO5S/c1-13(2)27(25,26)18-7-5-4-6-17(18)19(22)21-16-10-8-15(9-11-16)12-14(3)20(23)24/h4-11,13-14H,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyRTUZBLQBBLSQPF-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.38
Rot. Bonds7

About 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid

2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid (PubChem CID 120541350) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
PubChem CID120541350
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)C(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23NO5S/c1-13(2)27(25,26)18-7-5-4-6-17(18)19(22)21-16-10-8-15(9-11-16)12-14(3)20(23)24/h4-11,13-14H,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyRTUZBLQBBLSQPF-UHFFFAOYSA-N
XLogP3.38
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid
CID 119233678
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
N-(4-ethylphenyl)-2-ethylsulfonylbenzamide
CID 16604948
2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 120690029
3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 120690055
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
(2R)-2-methyl-3-[4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]propanoic acid
CID 129401452
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-propan-2-ylsulfonylbenzamide
CID 39899496
2-methyl-3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120540971
3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541354
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid (CID 120541350) is 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
The InChIKey is RTUZBLQBBLSQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13(2)27(25,26)18-7-5-4-6-17(18)19(22)21-16-10-8-15(9-11-16)12-14(3)20(23)24/h4-11,13-14H,12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid?
2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120541350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).