2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid

C12H22N2O7S — CID 91829712

IUPAC2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid
SMILESCN(CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O7S/c1-14(22(2,18)19)5-3-11(15)13-9-4-6-20-7-10(9)21-8-12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10-/m1/s1
InChIKeyLBAXCBSEQQKRSV-NXEZZACHSA-N
MW338.38 g/mol
LogP-1.36
Rot. Bonds8

About 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid (PubChem CID 91829712) has the molecular formula C12H22N2O7S and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid
PubChem CID91829712
Molecular FormulaC12H22N2O7S
Molecular Weight338.38 g/mol
Exact Mass338.11
IUPAC Name2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid
SMILESCN(CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O7S/c1-14(22(2,18)19)5-3-11(15)13-9-4-6-20-7-10(9)21-8-12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10-/m1/s1
InChIKeyLBAXCBSEQQKRSV-NXEZZACHSA-N
XLogP-1.36
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic 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-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid (CID 91829712) is 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid is CN(CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid?
The InChIKey is LBAXCBSEQQKRSV-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22N2O7S/c1-14(22(2,18)19)5-3-11(15)13-9-4-6-20-7-10(9)21-8-12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid has a molecular weight of 338.38 g/mol, XLogP of -1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[3-[methyl(methylsulfonyl)amino]propanoylamino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91829712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).