3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid

C18H26N2O5S — CID 119190952

IUPAC3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-2-19(14-11-18(22)23)17(21)10-7-15-5-8-16(9-6-15)26(24,25)20-12-3-4-13-20/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,22,23)
InChIKeyOQEVRTPJFSPYPJ-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.73
Rot. Bonds9

About 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid

3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid (PubChem CID 119190952) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
PubChem CID119190952
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-2-19(14-11-18(22)23)17(21)10-7-15-5-8-16(9-6-15)26(24,25)20-12-3-4-13-20/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,22,23)
InChIKeyOQEVRTPJFSPYPJ-UHFFFAOYSA-N
XLogP1.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 78855409
N-ethyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55429790
3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119191193
tert-butyl 2-[2-(dimethylamino)ethyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]acetate
CID 51132196
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135715086
methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
CID 52909647
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
methyl 3-[benzyl-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]propanoate
CID 55513242
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid (CID 119190952) is 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is OQEVRTPJFSPYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-2-19(14-11-18(22)23)17(21)10-7-15-5-8-16(9-6-15)26(24,25)20-12-3-4-13-20/h5-6,8-9H,2-4,7,10-14H2,1H3,(H,22,23).
What are the key properties of 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119190952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).