3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid

C16H23N3O5S — CID 119911319

IUPAC3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H23N3O5S/c1-18(10-7-16(21)22)12-15(20)17-13-5-4-6-14(11-13)25(23,24)19-8-2-3-9-19/h4-6,11H,2-3,7-10,12H2,1H3,(H,17,20)(H,21,22)
InChIKeyZJFGKZIBEUBTHO-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.82
Rot. Bonds8

About 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid

3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid (PubChem CID 119911319) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
PubChem CID119911319
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H23N3O5S/c1-18(10-7-16(21)22)12-15(20)17-13-5-4-6-14(11-13)25(23,24)19-8-2-3-9-19/h4-6,11H,2-3,7-10,12H2,1H3,(H,17,20)(H,21,22)
InChIKeyZJFGKZIBEUBTHO-UHFFFAOYSA-N
XLogP0.82
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8692183
2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8794719
3-[benzyl(ethyl)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 112807048
2-[(2-methoxyphenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786767
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 27652183
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4845327
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 8712068

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid (CID 119911319) is 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid is CN(CCC(=O)O)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid?
The InChIKey is ZJFGKZIBEUBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-18(10-7-16(21)22)12-15(20)17-13-5-4-6-14(11-13)25(23,24)19-8-2-3-9-19/h4-6,11H,2-3,7-10,12H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid?
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid has a molecular weight of 369.44 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid is sourced from PubChem (CID 119911319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).