2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid

C16H22N2O5S — CID 119203043

IUPAC2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid
SMILESCCS(=O)(=O)NCc1ccc(C(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-24(22,23)17-10-12-4-6-13(7-5-12)15(19)18(14-8-9-14)11(2)16(20)21/h4-7,11,14,17H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyNEAKSYJDXUSFBP-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.20
Rot. Bonds8

About 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid

2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid (PubChem CID 119203043) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid
PubChem CID119203043
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid
SMILESCCS(=O)(=O)NCc1ccc(C(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-24(22,23)17-10-12-4-6-13(7-5-12)15(19)18(14-8-9-14)11(2)16(20)21/h4-7,11,14,17H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyNEAKSYJDXUSFBP-UHFFFAOYSA-N
XLogP1.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119202685
4-[(ethylsulfonylamino)methyl]-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825087
2-[cyclopropyl(pyridine-4-carbonyl)amino]propanoic acid
CID 119203438
2-[cyclopropyl-[3-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 119203491
4-[(ethylsulfonylamino)methyl]-N-[2-(methylamino)propyl]benzamide
CID 120830963
2-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoic acid
CID 120519187
2-[cyclopropyl-(6-methylpyridine-3-carbonyl)amino]propanoic acid
CID 119202765
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183
4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide
CID 19381397
2-[cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 122067321
2-[cyclopropyl-[3-(4-methoxycarbonylphenyl)propanoyl]amino]propanoic acid
CID 122067383
2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119202969

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid (CID 119203043) is 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid is CCS(=O)(=O)NCc1ccc(C(=O)N(C2CC2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is NEAKSYJDXUSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-24(22,23)17-10-12-4-6-13(7-5-12)15(19)18(14-8-9-14)11(2)16(20)21/h4-7,11,14,17H,3,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid?
2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-[(ethylsulfonylamino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119203043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).