2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid

C10H16N2O4S — CID 122069025

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C10H16N2O4S/c1-8(9(13)14)12(2)17(15,16)7-10(3-4-10)5-6-11/h8H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyBUAKVWGVAHLAQE-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.41
Rot. Bonds6

About 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid

2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid (PubChem CID 122069025) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid
PubChem CID122069025
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C10H16N2O4S/c1-8(9(13)14)12(2)17(15,16)7-10(3-4-10)5-6-11/h8H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyBUAKVWGVAHLAQE-UHFFFAOYSA-N
XLogP0.41
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid (CID 122069025) is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid?
The InChIKey is BUAKVWGVAHLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-8(9(13)14)12(2)17(15,16)7-10(3-4-10)5-6-11/h8H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid?
2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 122069025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).