2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid

C9H18N2O4S — CID 80540441

IUPAC2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
SMILESCC(CCNS(=O)(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)13)4-5-10-16(14,15)11-6-2-3-7-11/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyVOCWOPHHEYBATP-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.03
Rot. Bonds6

About 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid

2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid (PubChem CID 80540441) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
PubChem CID80540441
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
SMILESCC(CCNS(=O)(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-8(9(12)13)4-5-10-16(14,15)11-6-2-3-7-11/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyVOCWOPHHEYBATP-UHFFFAOYSA-N
XLogP0.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504
4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid
CID 80537972
(2S)-2-hydroxy-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934018
N-(3-hydroxybutyl)piperidine-1-sulfonamide
CID 64911230
2-amino-4-(piperidin-1-ylsulfonylamino)butanoic acid
CID 70945674
2-methyl-5-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 104682900
N-[(3R)-3-aminobutyl]azepane-1-sulfonamide
CID 95037628
N-(3-bromobutyl)piperidine-1-sulfonamide
CID 114297689
4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43110816
4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43094874
2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945316
2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43470011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid (CID 80540441) is 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid is CC(CCNS(=O)(=O)N1CCCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
The InChIKey is VOCWOPHHEYBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(9(12)13)4-5-10-16(14,15)11-6-2-3-7-11/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid?
2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 80540441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).