2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid

C9H20N4O4S — CID 70945318

IUPAC2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid
SMILESNC(CNS(=O)(=O)NCCN1CCCC1)C(=O)O
InChIInChI=1S/C9H20N4O4S/c10-8(9(14)15)7-12-18(16,17)11-3-6-13-4-1-2-5-13/h8,11-12H,1-7,10H2,(H,14,15)
InChIKeyINXDOVMZLAUYNV-UHFFFAOYSA-N
MW280.35 g/mol
LogP-2.08
Rot. Bonds8

About 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid

2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid (PubChem CID 70945318) has the molecular formula C9H20N4O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid
PubChem CID70945318
Molecular FormulaC9H20N4O4S
Molecular Weight280.35 g/mol
Exact Mass280.12
IUPAC Name2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid
SMILESNC(CNS(=O)(=O)NCCN1CCCC1)C(=O)O
InChIInChI=1S/C9H20N4O4S/c10-8(9(14)15)7-12-18(16,17)11-3-6-13-4-1-2-5-13/h8,11-12H,1-7,10H2,(H,14,15)
InChIKeyINXDOVMZLAUYNV-UHFFFAOYSA-N
XLogP-2.08
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid?
The IUPAC name of 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid (CID 70945318) is 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid is NC(CNS(=O)(=O)NCCN1CCCC1)C(=O)O.
What is the InChIKey of 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid?
The InChIKey is INXDOVMZLAUYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O4S/c10-8(9(14)15)7-12-18(16,17)11-3-6-13-4-1-2-5-13/h8,11-12H,1-7,10H2,(H,14,15).
What are the key properties of 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid?
2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid has a molecular weight of 280.35 g/mol, XLogP of -2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-pyrrolidin-1-ylethylsulfamoylamino)propanoic acid is sourced from PubChem (CID 70945318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).