(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

C12H22N2O5S — CID 119370214

IUPAC(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-4-8-20(18,19)14-7-5-6-10(14)11(15)13-9(2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10?/m1/s1
InChIKeyRRDFSMDQMZKPQH-YHMJZVADSA-N
MW306.38 g/mol
LogP0.17
Rot. Bonds7

About (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 119370214) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID119370214
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-4-8-20(18,19)14-7-5-6-10(14)11(15)13-9(2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10?/m1/s1
InChIKeyRRDFSMDQMZKPQH-YHMJZVADSA-N
XLogP0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
(2S)-1-butylsulfonyl-N-cyclohexylpyrrolidine-2-carboxamide
CID 110285824
N-(6-methylheptan-2-yl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 134035793
(2R)-2-[(1-propylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119369844
1-butylsulfonyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119500648
cis-(1R,3S)-3-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677771
1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544637
(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-amino-2-phenylethyl)-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119527737
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 119370214) is (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is CCCCS(=O)(=O)N1CCCC1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is RRDFSMDQMZKPQH-YHMJZVADSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-4-8-20(18,19)14-7-5-6-10(14)11(15)13-9(2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10?/m1/s1.
What are the key properties of (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119370214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).