2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid

C14H17NO5S — CID 119202183

IUPAC2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cccc(S(C)(=O)=O)c1)C1CC1
InChIInChI=1S/C14H17NO5S/c1-9(14(17)18)15(11-6-7-11)13(16)10-4-3-5-12(8-10)21(2,19)20/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyAGWLYTJSAMXENZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.17
Rot. Bonds5

About 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid

2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119202183) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119202183
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cccc(S(C)(=O)=O)c1)C1CC1
InChIInChI=1S/C14H17NO5S/c1-9(14(17)18)15(11-6-7-11)13(16)10-4-3-5-12(8-10)21(2,19)20/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18)
InChIKeyAGWLYTJSAMXENZ-UHFFFAOYSA-N
XLogP1.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[3-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 119203491
2-[cyclopropyl-[3-(3-methoxypropoxy)benzoyl]amino]propanoic acid
CID 119202865
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-cyclopropyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-propan-2-ylbenzamide
CID 134054858
2-[cyclopropyl(pyridine-4-carbonyl)amino]propanoic acid
CID 119203438
3-amino-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 119785652
2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 122067250
3-amino-N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)benzamide;hydrochloride
CID 119785651
N-cyclopropyl-3-(methanesulfonamido)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94822193
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide
CID 134712002
2-[cyclopropyl-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119202341

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid (CID 119202183) is 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)c1cccc(S(C)(=O)=O)c1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is AGWLYTJSAMXENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9(14(17)18)15(11-6-7-11)13(16)10-4-3-5-12(8-10)21(2,19)20/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid?
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119202183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).