2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C19H28N2O7S — CID 108789752

IUPAC2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C19H28N2O7S/c1-12(2)10-14(19(23)24)20-18(22)15-6-5-9-21(15)29(25,26)13-7-8-16(27-3)17(11-13)28-4/h7-8,11-12,14-15H,5-6,9-10H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyFGBGAWXOAVUOPB-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.47
Rot. Bonds9

About 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 108789752) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID108789752
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C19H28N2O7S/c1-12(2)10-14(19(23)24)20-18(22)15-6-5-9-21(15)29(25,26)13-7-8-16(27-3)17(11-13)28-4/h7-8,11-12,14-15H,5-6,9-10H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyFGBGAWXOAVUOPB-UHFFFAOYSA-N
XLogP1.47
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic 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-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
CID 20793839
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108802641
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
(2R)-4-methyl-2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 119363680
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 108802636
N-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789794
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 108789752) is 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is COc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is FGBGAWXOAVUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-12(2)10-14(19(23)24)20-18(22)15-6-5-9-21(15)29(25,26)13-7-8-16(27-3)17(11-13)28-4/h7-8,11-12,14-15H,5-6,9-10H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 428.51 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108789752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).