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

C19H28N2O7S — CID 108789817

IUPAC2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C19H28N2O7S/c1-5-12(2)17(19(23)24)20-18(22)14-7-6-10-21(14)29(25,26)13-8-9-15(27-3)16(11-13)28-4/h8-9,11-12,14,17H,5-7,10H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyDEILHKFLPIKMBT-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.47
Rot. Bonds9

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

2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 108789817) 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]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID108789817
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C19H28N2O7S/c1-5-12(2)17(19(23)24)20-18(22)14-7-6-10-21(14)29(25,26)13-8-9-15(27-3)16(11-13)28-4/h8-9,11-12,14,17H,5-7,10H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyDEILHKFLPIKMBT-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

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Related Compounds

2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108802641
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
N-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789794
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 108789701
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 108802649
1-(3,4-dimethoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 108789736

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 108789817) is 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is DEILHKFLPIKMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-5-12(2)17(19(23)24)20-18(22)14-7-6-10-21(14)29(25,26)13-8-9-15(27-3)16(11-13)28-4/h8-9,11-12,14,17H,5-7,10H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-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]-3-methylpentanoic acid is sourced from PubChem (CID 108789817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).