methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate

C19H27N3O6S — CID 55880512

IUPACmethyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1
InChIInChI=1S/C19H27N3O6S/c1-3-11-29(26,27)22-10-4-5-16(22)19(25)21-15-8-6-14(7-9-15)12-17(23)20-13-18(24)28-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyIJKGGTMVGWFACX-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.66
Rot. Bonds9

About methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate (PubChem CID 55880512) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
PubChem CID55880512
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1
InChIInChI=1S/C19H27N3O6S/c1-3-11-29(26,27)22-10-4-5-16(22)19(25)21-15-8-6-14(7-9-15)12-17(23)20-13-18(24)28-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyIJKGGTMVGWFACX-UHFFFAOYSA-N
XLogP0.66
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]carbamate
CID 55880907
(2S)-N-(4-chlorophenyl)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxamide
CID 110306006
1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 78865337
(2S)-N-(4-bromophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962204
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656
N-(3-methoxyphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240451
methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 43059754
N-(4-imidazol-1-ylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 86920866
N-[4-(2-chlorophenoxy)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55453705
ethyl 2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 60811787
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate (CID 55880512) is methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate is CCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate?
The InChIKey is IJKGGTMVGWFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-3-11-29(26,27)22-10-4-5-16(22)19(25)21-15-8-6-14(7-9-15)12-17(23)20-13-18(24)28-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate has a molecular weight of 425.51 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55880512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).