4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid

C12H22N2O5S — CID 43355013

IUPAC4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-2-9-20(18,19)14-8-4-5-10(14)12(17)13-7-3-6-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyJKDNQIBWYNOKRE-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.17
Rot. Bonds8

About 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid

4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid (PubChem CID 43355013) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
PubChem CID43355013
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-2-9-20(18,19)14-8-4-5-10(14)12(17)13-7-3-6-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyJKDNQIBWYNOKRE-UHFFFAOYSA-N
XLogP0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119383138
6-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 43352987
N-(3-aminobutyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119496331
2-hydroxy-2-methyl-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 66171979
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55992784
(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107833370
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
ethyl 2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 60811787
N-(3-hydroxy-2-methylpropyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 65036791
2-methoxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 106107643

Frequently Asked Questions

What is the IUPAC name of 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid (CID 43355013) is 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid is CCCS(=O)(=O)N1CCCC1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid?
The InChIKey is JKDNQIBWYNOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-2-9-20(18,19)14-8-4-5-10(14)12(17)13-7-3-6-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid?
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43355013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).