2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

C12H22N2O6S — CID 106107643

IUPAC2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCC(OC)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-3-7-21(18,19)14-6-4-5-9(14)11(15)13-8-10(20-2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyYQPSWCKFJPCYOX-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.59
Rot. Bonds8

About 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 106107643) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID106107643
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCC(OC)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-3-7-21(18,19)14-6-4-5-9(14)11(15)13-8-10(20-2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyYQPSWCKFJPCYOX-UHFFFAOYSA-N
XLogP-0.59
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107833370
N-(3-hydroxy-2-methylpropyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 65036791
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119383138
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
ethyl 2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 60811787
N-(3-aminobutyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119496331
2-hydroxy-2-methyl-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 66171979
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
N-(2-amino-2-phenylethyl)-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119527737
1-propylsulfonyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 134057497
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 106107643) is 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is CCCS(=O)(=O)N1CCCC1C(=O)NCC(OC)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is YQPSWCKFJPCYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-3-7-21(18,19)14-6-4-5-9(14)11(15)13-8-10(20-2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 106107643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).